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Synthesis and characterization of (Pb1−x Sr x )MnBO4: a structural and spectroscopic study Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2024-03-05 Carla M. Uribe-Rincón, Mohammad Mangir Murshed, Thorsten M. Gesing
The presence of ns 2 stereo-chemical active lone electron pairs (LEPs) causes asymmetric atomic environments around a given p-block cation, leading to change the crystal chemistry of a respective system. Here we report a series of mullite-type compounds to understand at what extend Sr2+ replaces the stereochemical active Pb2+ cation in (Pb1−x Sr x )MnBO4. Each member of the solid solution has been
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Exploring the crystal and molecular structures of methenolone and drostanolone enanthate Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2024-02-29 Alexandru Turza, Maria O. Miclăuș, Gheorghe Borodi
Methenolone and drostanolone are two popular synthetic anabolic-androgenic agents and dihydrotestosterone derivatives which belong to the steroid family. Two esterified prodrugs of methenolone and drostanolone, in the form of methenolone and drostanolone enanthate, have been described from a structural point of view. The crystal structure of drostanolone enanthate was determined by single crystal X-ray
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Ca3Ru3Zn13 – a zinc-rich intermetallic phase composed of closest-packed layers Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2024-02-15 Jutta Kösters, Valentin Antoine Chamard, Samir F. Matar, Wilma Pröbsting, Theresa Block, Rainer Pöttgen
Ca3Ru3Zn13 was synthesized from the elements in a tantalum tube in a muffle furnace. The sample was annealed to 1123 K followed by slow cooling to enhance crystal growth. Ca3Ru3Zn13 was characterized through a Guinier powder pattern. The structure was refined from single crystal X-ray diffractometer data: new type, Pbcn, a = 522.92(5), b = 1792.72(14), c = 2789.6(2) pm, wR2 = 0.0590, 3451 F 2 values
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Synthesis, crystal structure and luminescent properties of a quinary borate-phosphate compound CsNa2Dy2(BO3)(PO4)2 Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2024-01-23 Kai Liu, Shipeng Yang, Junfeng Tian, Peixin Zhang, Xiaohan Hei, Zhongfeng Jiang
Borate-phosphates exhibit a wide range of compositional and structural diversity, making them ideal hosts for luminescent materials. In this work, a new borate-phosphate compound CsNa2Dy2(BO3)(PO4)2 has been prepared under high temperature solution growth method. It crystallizes in an orthorhombic space group Cmcm with the following lattice parameters determined by single-crystal X-ray diffraction:
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High-pressure/high-temperature synthesis of the first walstromite-analogue borate Tm2CrB3O9 Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-12-27 Tobias A. Teichtmeister, Stefan Schwarzmüller, Klaus Wurst, Gunter Heymann, Hubert Huppertz
Tm2CrB3O9 was obtained by high-pressure/high-temperature syntheses at 7.5 GPa and 850 °C. The compound crystallizes homeotypically to walstromite in the triclinic space group P 1 ¯ $P\bar{1}$ (no. 2) with the unit cell parameters a = 5.9118(4) Å, b = 5.9148(4) Å, c = 8.3575(6) Å, α = 83.64(1)°, β = 71.19(1)°, and γ = 79.93(1)°, and two formula units per cell. Single-crystal and powder diffraction data
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Finding the ‘Goldilocks Zone’: cationic size and tilting of carbodiimide and cyanamide anions Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-12-23 Juan Medina-Jurado, Alex J. Corkett, Richard Dronskowski
Solid-state carbodiimides and cyanamides are a group of compounds that generally shows motifs of layered structures, with an alternating sequence of metal cations and NCN2− anions. A study of the relationship between the ionic sizes in the cation layer and the crystal structures found is presented using the geometric characteristics of the NCN2− coordination environment. The results of this analysis
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Ytterbium valence ordering in the low-temperature superstructure of Yb2Pd2Cd Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-12-22 Jutta Kösters, Rainer Pöttgen
The intermetallic ytterbium compound Yb2Pd2Cd shows a structural phase transition at ∼150 K. The structures of the room-temperature (Mo2B2Fe type, P4/mbm, a = 757.07(7), c = 371.99(4) pm, wR2 = 0.0620, 272 F 2 values, 12 variables) and low-temperature (new type, P4/mbm, a = 747.26(4), c = 741.46(4) pm, wR2 = 0.0384, 511 F 2 values, 19 variables) modifications were refined from single crystal X-ray
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The HfFe2Si2 type silicides ScT 2Si2 (T = Ru, Rh, Os) – structure and solid-state 29Si/45Sc NMR spectroscopy Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-12-19 Aylin Koldemir, Josef Maximilian Gerdes, Maximilian Kai Reimann, Michael Ryan Hansen, Rainer Pöttgen
The silicides ScT 2Si2 (T = Ru, Rh, Os) were synthesized by arc-melting of the elements and subsequent annealing in sealed silica ampoules. They crystallize with the rarely observed HfFe2Si2 type structure, space group Pbcm. The structures of ScRu2Si2 (a = 761.64(4), b = 730.70(6), c = 521.07(6) pm, wR = 0.0314, 633 F 2 values, 31 variables) and ScOs2Si2 (a = 771.10(8), b = 736.68(7), c = 521.88(5)
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A bibliographic survey of the structural chemistry of the Group 13 dithiophosphates and dithiophosphinates Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-12-12 Edward R. T. Tiekink
A survey of the crystallographically determined structures of the Group 13 dithiophosphates and dithiophosphinates is presented with a focus upon both the molecular structures and supramolecular association involving the heavy element. Only small numbers of aluminium(III) (two) and gallium(III) (one) structures are known and these along with the 10 indium(III) examples have a preponderance towards
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Crystal structures of а series of 1-substituted imidazol-4,5-dicarboxylic acids Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-12-05 Maria A. Brusina, Vladislav V. Gurzhiy, Leonid V. Myznikov, Viktor V. Iljin, Stanislav M. Ramsh, Levon B. Piotrovskiy
Crystal structure of a series of 1-alkylimidazole-4,5-dicarboxylic acids has been determined. It is shown that an increase in the length of the alkyl group leads to drastic changes in the crystal and molecular structures. 1-Methyl and 1-ethylimidazole-4,5-dicarboxylic acid crystallize in zwitterionic form, but 1-propyl- and 1-butylimidazole-4,5-dicarboxylic acid crystallize as rare equimolar mixture
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A doubly mononuclear cobalt(II) complex constructed with azide anions and a new coordination mode of the 2-(2-pyridylmethylamino) ethanesulfonic acid ligands: structure, conformation comparison and Hirshfeld surface analysis Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-11-24 Shu-Hui Chen, Hai-Tao Song, Xia Xu
A doubly mononuclear cobalt(II) complex [Co(Hpmt)2(N3)2]2 (1) (Hpmt = 2-(2-pyridylmethylamino)ethanesulfonic acid; N3 = azide anion) has been synthesized and structurally characterized. Single-crystal X-ray diffraction analysis showed that 1 has crystallized in orthorhombic crystal system, Cmc21 space group. In the two independent and identical complexes, the cobalt(II) centers are both hexa-coordinated
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Helical self-assembly of an unusual pseudopeptide: crystallographic evidence Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-10-28 Arpita Dutta, Suven Das, Purak Das
Pseudopeptides are a versatile class of organic building blocks having potential applications in a wide range of domains. In the current study, N and C termini protected l-alanine based short pseudopeptide was synthesized, where 5-aminoisophthalic acid (5-AIA), a rigid non-proteogenic γ-amino butyric acid was incorporated as C-terminal residue. The single crystal X-ray analysis revealed that the l-Ala
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Cobalt-bearing adamite from Cap Garonne, Mine du Pradet, France – structural relationship to olivenite and magnetic behavior Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-10-07 Christian Paulsen, Maximilian Kai Reimann, Michael Holtkamp, Valérie Galéa-Clolus, Uwe Karst, Rainer Pöttgen
The crystal structure of cobalt-bearing adamite (Zn, Co)2AsO4OH (so-called cobalton adamite) from Mine du Pradet, Cap Garonne, France has been refined from single crystal X-ray diffraction data: Pnnm, a = 831.39(4), b = 852.67(6), c = 605.84(6) pm, wR = 0.0568, 901 F 2 values, 48 variables. The composition of the single crystal and the bulk sample with EDX and ICP-OES was determined as Zn1.94Co0.06(AsO4)OH
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Series of new cobalt (II) and nickel (II) trinuclear fluorotrifluoroacetates with tetrahydrofuran – contribution to the inverse coordination chemistry and unique cations Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-09-30 Mikhail E. Buzoverov, Tatyana Yu. Glazunova, Victoria E. Gontcharenko, Igor V. Morozov
The six new trinuclear fluorocarboxylates with tetrahydrofuran (THF) molecules as terminal ligands are presented. The structures of compounds have been determined by single-crystal X-ray diffraction. According to the structure data, complexes of nickel (II) and cobalt (II) form isomorphous series, namely [K(CF3COOH)6][M3(μ3-F)(CF3COO)6(THF)3] (M = Co (I) and Ni (II)), Na[M3(μ3-F)(CF3COO)6(THF)(CF3COOH)2]
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A new layered potassium-based molybdenum–tungsten monophosphate: synthesis, crystal structure, XPS and magnetic studies Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-09-11 Meriem Goudjil, Giovanni Orazio Lepore, Paola Bonazzi, Djillali Mezaoui, Alessio Mezzi, Eleonora Bolli, Francesco Di Benedetto, Luca Bindi
A new compound, K5[(Mo3.2W1.8)O11](PO4)3[(P0.5Mo0.5)O4], was synthesized via solid-state reaction and its crystal structure was determined by single-crystal X-ray diffraction. This compound crystallizes in the space group Pnma, with a = 9.0360(4) Å, b = 10.1603(4) Å, c = 26.1538(12) Å and V = 2401.14(18) Å3. The structure consists of a corner-sharing MO6–TO4 (M = Mo, W; T = P, Mo) polyhedral connection
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Uranyl silicate nanotubules in Rb2[(UO2)2O(Si3O8)]: synthesis and crystal structure Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-08-31 Evgeny V. Nazarchuk, Oleg I. Siidra, Dmitri O. Charkin, Yana G. Tagirova
A new rubidium uranyl silicate, Rb2(UO2)2O(Si3O8) (1), was obtained using high-temperature approach from the melt in silica tubes. Its crystal structure was solved by direct methods: hexagonal, P6/m, a = 27.7992(7), c = 7.2346(2) Å, V = 4841.8(3) Å3, R 1 = 0.033. The structure of 1 represents a new structure type with unprecedented topology not observed before among U(VI) oxides and oxysalts. It is
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Effect of different boron sources on the copper borates in solid-state synthesis Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-08-25 Fatma Tugce Senberber Dumanli, Sibel Kavci Karaagac, Azmi Seyhun Kipcak, Emek Moroydor Derun
The copper borate of CuB2O4 in tetragonal form was successfully synthesized as a single-phase by using a solid-state method without using any modifying agent. For the designed experimental procedure, the optimized reaction conditions were estimated as a reaction temperature of 950 °C, reaction time of 240 min, argon atmosphere and Cu:B ratio of 1:5. The possible reaction mechanism estimated for both
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Crystal structures of biocompatible Mg-, Zn-, and Co-whitlockites synthesized via one-step hydrothermal reaction Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-08-10 Sergey Yu. Stefanovich, Bogdan I. Lazoryak, Alexander M. Antipin, Anatoliy S. Volkov, Andrei I. Evdokimov, Olga A. Gurbanova, Olga V. Dimitrova, Dina V. Deyneko
Large-scale single crystals of Ca9Mg(PO4)6(PO3OH), Ca9Zn(PO4)6(PO3OH), and Ca9Co(PO4)6(PO3OH) were synthesized using hydrothermal technique, and turned out to be similar to natural bone whitlockite. The hexagonal single crystals about 1 mm with high-quality were obtained with this method for the first time. The crystals were of sufficiently good quality for the precision X-ray structural investigation
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The versatility of 1,4,8,11-tetraazacyclotetradecane (cyclam) in the formation of compounds of Co2+, Ni2+, Cu2+, and Zn2+ with metal ions in and out of the cyclic ligand ring Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-08-07 Mah Noor, Hamza Chah, David Tresp, Ivan Bernal, Roger A. Lalancette
Herein we report the results of preparing metal compounds (where the metal ions are Co2+, Ni2+, Cu2+, Zn2+) with the cyclic ligand 1,4,8,11-tetraazacyclotetradecane [cyclam] under a variety of conditions of metal-ligand ratios and solvent media. In all cases, we used metal Cl2·nH2O salts (except for anhydrous CoCl2), as specified. Outcome: we isolated species with a four-coordinate metal in the N4
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Ni3Sn4 and FeAl2 as vacancy variants of the W-type (“bcc”) structure Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-07-31 Andreas Leineweber
Systematization of the vast number of known crystal structures of intermetallic phases is a challenge. One previously proposed group is referred to here as vacancy variants of the W-type structure. Members of this group, may, however, not be easily recognized because of the structural irregularity introduced by the vacancies. Descriptions of the experimentally observed crystal structures of Ni3Sn4
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(Ca0.95Cd0.10)Pd2Cd3, SrPd2Cd3 and (Eu0.95Cd0.10)Pd2Cd3 with YNi2Al3 type structure – crystal chemistry and magnetic hyperfine interactions Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-07-25 Michael Johnscher, Birgit Gerke, Jutta Kösters, Theresa Block, Oliver Niehaus, Maximilian Kai Reimann, Rainer Pöttgen
The intermetallic compounds (Ca0.95Cd0.10)Pd2Cd3, SrPd2Cd3 and (Eu0.95Cd0.10)Pd2Cd3 were synthesized from the elements in sealed niobium ampoules in an induction furnace. The polycrystalline samples were characterized through their Guinier powder patterns. The structures were refined from single crystal X-ray diffractometer data: YNi2Al3 type, P6/mmm, a = 984.61(5), c = 455.33(3) pm, wR2 = 0.0216,
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Colloidal nanocrystal synthesis of alkaline earth metal sulfides for solution-processed solar cell contact layers Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-07-24 Vincent Mauritz, Katharina E. Dehm, Simon P. Hager, Ryan W. Crisp
To gain insight into the applicability as building blocks for optoelectronic device development, alkaline earth metal sulfides are investigated. MgS, CaS, SrS, and BaS have been systematically synthesized as colloidal particles in olelyamine. The particle sizes range from around 819 nm for MgS to 12.8 nm for CaS, 25.0 nm for SrS, and 21.6 nm for BaS. The heat-up synthesis uses commerically available
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Artefacts from Ban Chiang, Thailand: Pre-metal Age cord-marked pottery Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-07-04 Waraporn Tanthanuch, Somchai Tancharakorn, Catleya Rojviriya, Ulrich Bismayer
Pottery excavated from the archeological UNESCO world heritage site Ban Chiang in Thailand stem from distinct periods. Black vessels with cord-mark design from Pre-metal Age (ca. 3000–1000 BC), Bronze Age pottery (ca 1000–300 BC) with yellow-brown surface and Iron Age samples (ca. 300 BC–200 AD) with red pictorial surface patterns. In a previous work [Bismayer U., Srilomsak S., Treekamol Y., Tanthanuch
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Crown ether complexes as a possible template for hybrid organic–inorganic borates Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-06-26 Valentina A. Yukhno, Dmitri O. Charkin, Alexander M. Banaru, Lev S. Manelis, Alevtina N. Gosteva, Sergey N. Volkov, Sergey M. Aksenov, Rimma S. Bubnova
Crystals of the first new organo–inorganic hybrid borate based on potassium crown ether complex, [K(C12H24O6)B5O6(OH)4](H2O) (1), have been produced from aqueous solutions and characterized by single-crystal X-ray diffraction. 1 crystalizes is orthorhombic system, Pnma, a = 10.1684(3) Å, b = 11.6289(3) Å, c = 21.2247(6) Å, V = 2509.76(12) Å3, R obs = 0.059. The structure of 1 consists of molecular
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Structure determination through powder X-ray diffraction, Hirshfeld surface analysis, and DFT studies of 2- and 4-(methylthio)benzoic acid Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-06-15 Paramita Chatterjee
2-(methylthio)benzoic acid (1) is an ortho-substituted benzoic acid derivative, whereas 4-(methylthio)benzoic acid (2) is a para-substituted benzoic acid derivative. The structural analysis of both compounds was carried out using PXRD data. 2-(methylthio)benzoic acid shows a triclinic system with the P 1 ‾ $P\overline{1}$ space group, whereas 4-(methylthio)benzoic acid shows a monoclinic system and
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Crystal structure of 9,10-bis-((perchloro-phenyl)-ethynyl)anthracene determined from three-dimensional electron diffraction data Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-05-31 Tatiana E. Gorelik, Andreas Ulmer, A. Lennart Schleper, Alexander J.C. Kuehne
The crystal structure of the title compound was determined using electron diffraction data collected in continuous rotation mode. The structure was successfully solved and refined kinematically in the monoclinic space group P21/c, with a Z value of 2 and Z′ value of 0.5. Within the crystal structure, the entire molecule is predominantly flat. The molecular packing exhibits a herringbone pattern, distinct
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Structural basis for fluorine substitution on a new naphthalene–chalcone analog Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-05-26 Lóide O. Sallum, Lorraine F. Silva, Jaqueline E. Queiroz, Vitor S. Duarte, Wesley F. Vaz, Marcelo Z. Hernandes, Gilberto L. B. Aquino, Ademir J. Camargo, Hamilton B. Napolitano
Fluorinated chalcones are organic compounds with diverse biological activities and are of interest for drug development due to their improved properties, such as lipophilicity, bioavailability, and metabolic stability. Therefore, the correlation between structure and properties is fundamental to discover the potential use on pharmaceutical and technological applications. In this sense, we synthesized
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Twinned single crystal structure of Li4P2S6 Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-05-18 Hamdi Ben Yahia, Kota Motohashi, Shigeo Mori, Atsushi Sakuda, Akitoshi Hayashi
Yellow needles-like single crystals of Li4P2S6 were obtained serendipitously during the preparation of Li7P3S10O. The twinned crystal structure of Li4P2S6 was determined from single-crystal X-ray diffraction data [wR(F 2) = 0.069, 716 reflections, 40 variables]. Li4P2S6 crystallizes in the trigonal system, space group P 3 ‾ m 1 $P\overline{3}m1$ (N° 164), a = 10.5042(8) Å, c = 6.5837(6) Å, V = 629
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Jana2020 – a new version of the crystallographic computing system Jana Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-04-26 Václav Petříček, Lukáš Palatinus, Jakub Plášil, Michal Dušek
We present the crystallographic program Jana2020, the successor of Jana2006. Jana2020 has new, technically different graphics and structure plot-driven intuitive control. Tools known from Jana2006 were revised and inserted into a new logical scheme, and their control connected with the structure plot. Some of the tools were considerably improved. We focus on the details of the most dynamically developing
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Ternary amalgams: expanding the structural variety of the Gd14Ag51 family Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-04-21 Timotheus Hohl, Lukas Nusser, Jessica Wulfes, Constantin Hoch
In intermetallic chemistry, the Gd14Ag51 structure type is rather common and has many amalgam representatives. Up to today, binary amalgams of this type have been described for M = Na, Ca, Sr, Eu, Yb, and the structure family still is growing. Yb11Hg54 is the only representative with a fully ordered crystal structure, and all other representatives exhibit individual disorder phenomena or patterns.
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Incorporation of Pb in (Al,Ge)-mullites in the presence of Fe, Cr, Nd, and Sm Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-04-21 Samuel Abdelmaseh, Manfred Burianek, Johannes Birkenstock, Lennart A. Fischer, Hartmut Schneider, Reinhard X. Fischer
Single crystals of five (Al,Ge)-mullites incorporating Pb, and four of which also incorporating foreign cations (Fe,Cr,Nd,Sm) were grown by flux techniques in a PbO-MoO3 flux. They were characterized by scanning electron microscopy, electron microprobe analyses, single-crystal X-ray diffraction. In addition, the refractive indices of mullite containing Nd were determined by spindle-stage optical investigations
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Ternary orthorhombic Laves phases Sr2Pd3Sn, Eu2Pd3Sn and Eu2Pd3In Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-04-14 Joshua Wiethölter, Aylin Koldemir, Theresa Block, Maximilian Kai Reimann, Steffen Klenner, Rainer Pöttgen
The ternary Laves phases Sr2Pd3Sn, Eu2Pd3Sn and Eu2Pd3In were synthesized by induction melting of the elements in sealed tantalum ampoules. The polycrystalline products were characterized through their powder X-ray diffraction patterns. The structure of Eu2Pd3Sn was refined from single crystal X-ray diffractometer data: Mg2MnGa3 type, Cmcm, a = 583.36(5), b = 908.31(7), c = 958.06(8) pm, wR2 = 0.0366
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Synthesis and crystal structure of two novel polymorphs of (NaCl)[Cu(HSeO3)2]: a further contribution to the family of layered copper hydrogen selenites Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-03-29 Vasili Yu Grishaev, Oleg I. Siidra, Mishel R. Markovski, Dmitri O. Charkin, Timofey A. Omelchenko, Evgeni V. Nazarchuk
Crystals of two new polymorphic forms of the known compound (NaCl)[Cu(HSeO3)2], which we term polymorphs II and III, were formed after a ca. one-year dwelling of a crystalline precipitate under mother liquor and upon crystallization in the presence of K+, respectively. Both structures belong to the “layered copper hydroselenite” family. The polymorph II is a structural analog of (KCl)[Cu(HSeO3)2] with
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Synthesis, structural and spectroscopic investigations of dolomite-type MSn(BO3)2 with M = Mn, Fe, Co and Ni Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-03-24 Sarah Wittmann, M. Mangir Murshed, Vitaliy Bilovol, Thorsten M. Gesing
Dolomite-type MSn(BO3)2 phases for M = Mn, Fe, Co and Ni have been synthesized using solid-state synthesis carried out in sealed quartz tubes. X-ray powder diffractiondata Rietveld refinements confirm the rhombohedral space group R 3 ‾ $R\overline{3}$ for all compositions. The change in unit-cell parameters follows the increasing nature of the radius of the M-cations. Both the MO6 and SnO6 octahedra
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Crystal structures of two phases of Pigment Yellow 110 from X-ray powder diffraction data Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-03-22 Jacco van de Streek, Svetlana N. Ivashevskaya, Martin U. Schmidt
The crystal structure of the β-phase of Pigment Yellow 110 was determined from X-ray Powder Diffraction (XRPD) data. The crystal structure of the α-phase (Erk et al., CrystEngComm 2004, 6, 474) is re-refined against the original XRPD data to modern-day standards. Dispersion-corrected density functional theory calculations are used to complement the powder data. The α- and β-form crystallise in P 1
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Microporous framework polar silicate-germanates with a wide isomorphic substitution: (K2.9Cs0.1)(Sc0.7In0.3)[(Si2.95Ge0.05)O9]·H2O and (K2.16Cs0.84)Bi[(Si1.5Ge1.5)O9]·H2O Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-03-10 Anastasiia P. Topnikova, Elena L. Belokoneva, Anatoly S. Volkov, Olga V. Dimitrova, Sergey Yu. Stefanovich
New silicate-germanates (K2.9Cs0.1)(Sc0.7In0.3)[(Si2.95Ge0.05)O9]·H2O and (K2.16Cs0.84)Bi[(Si0.5Ge0.5)3O9]·H2O have been synthesized in multi-component systems under mild hydrothermal conditions. The new compounds are classified as new representatives of close related K3ScSi3O9·H2O parent structure, sp. gr. Pmn21. Their structural and isomorphic peculiarities are compared with it as well as with earlier
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An asymmetric mononuclear cobalt(II) compound derived from 3-bromo-pyridine-2,6-dicarboxylic acid involving in-situ hydrothermal decarboxylation: structure, magnetic property and Hirshfeld surface analysis Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-02-18 Jun-Xia Li, Shuai Ge, Yi-Jing Lu, Xiao-Jie Xu, Chang Liu, Shi-Hui Li
A new cobalt(II) compound with the formula [Co(5-Br-pyc)(2,2′-bipy)(H2O)(Cl)]·2H2O (1·H2O) (5-Br-Hpyc = 5-bromo-pyridine-2-carboxylic acid, 2,2′-bipy = 2,2′-bipyridine) has been hydrothermally synthesized and well characterized. The X-ray single-crystal diffraction analysis showed that 1⋅2H2O has crystallizes in the monoclinic system, space group P21/c (no. 14). The Co(II) center was octahedrally bonded
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A new copper(II) complex containing triclopyr: one-pot crystallization, structure, conformation and Hirshfeld surface analyses Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-02-11 Jun-Xia Li, Shuai Ge, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Ai-Rong Wang
A new copper(II) complex [Cu(3,5,6-tcpa)(2,2′-bipy)Cl] (1) has been obtained through the one-pot hydrothermal reaction of copper chloride dihydrate with triclopyr (systematic name 2-((3,5,6-trichloropyridin-2-yl)oxy)acetic acid, abbreviation 3,5,6-Htcpa) and 2,2′-bipyridine (2,2′-bipy) coligands. 1 has crystallized in triclinic crystal system, P 1 ‾ $\overline{1}$ space group. The central copper(II)
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Trimorphic TaCrP – A diffraction and 31P solid state NMR spectroscopic study Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-02-04 Christian Paulsen, Josef Maximilian Gerdes, Volodymyr Svitlyk, Maximilian Kai Reimann, Alfred Rabenbauer, Tom Nilges, Michael Ryan Hansen, Rainer Pöttgen
The metal-rich phosphide TaCrP forms from the elements by step-wise solid state reaction in an alumina crucible (maximum annealing temperature 1180 K). TaCrP is trimorphic. The structural data of the hexagonal ZrNiAl high-temperature phase (space group P 6 ‾ 2 m $P\overline{6}2m$ ) was deduced from a Rietveld refinement. At room temperature TaCrP crystallizes with the TiNiSi type (Pnma, a = 623.86(5)
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NiAs-derived cyanamide (carbodiimide) structures – a group-theoretical view Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-01-25 Rainer Pöttgen, Alex J. Corkett, Richard Dronskowski
The cyanamide and carbodiimide anions are complex nitrogen-derived one-dimensional species of the type NCN2− (hence, resembling O2− but more covalently bonding) that form a huge number of salt-like phases with a variety of metal cations stemming from the whole Periodic Table. Depending on the coloring (binary, ternary and quaternary salts are known), the cationic size and charge as well as covalent
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Magnesium-rich intermetallic compounds Gd5Cu5Mg13 and Tb5Cu5Mg13 – intergrowth variants with CsCl and AlB2 related slabs Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2023-01-12 Maximilian Kai Reimann, Rainer Pöttgen
The magnesium-rich intermetallic compounds Gd5Cu5Mg13 and Tb5Cu5Mg13 were obtained from direct reactions of the elements (induction melting) in sealed tantalum ampoules. Both compounds crystallize with the orthorhombic Y5Cu5Mg13 type structure, space group Cmcm and Z = 4. The polycrystalline samples were characterized by powder X-ray diffraction. The structure of the gadolinium compound was refined
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Organic-inorganic interface chemistry for sustainable materials Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-12-21 Jędrzej Piątek, Bruno V. M. Rodrigues, Adam Slabon
This mini-review focuses on up-to-date advances of hybrid materials consisting of organic and inorganic components and their applications in different chemical processes. The purpose of forming such hybrids is mainly to functionalize and stabilize inorganic supports by attaching an organic linker to enhance their performance towards a target application. The interface chemistry is present with the
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A novel crystallographic location of rattling atoms in filled Eu x Co4Sb12 skutterudites prepared under high-pressure conditions Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-12-12 João Elias F. S. Rodrigues, Javier Gainza, Federico Serrano-Sánchez, Norbert M. Nemes, Oscar J. Dura, Jose Luis Martínez, Jose Antonio Alonso
Thermoelectric M x Co4Sb12 skutterudites are well-known to exhibit a reduced thermal conductivity thanks to the rattling effect of the M-filler at the large cages occurring in the framework, centered at the 2a sites of the I m 3 ‾ $Im\overline{3}$ space group. A novel Eu-filled skutterudite has been synthesized under high-pressure conditions at 3.5 GPa in a piston-cylinder hydrostatic press. The structural
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Synthesis, structure, and photocatalytic properties of a two-dimensional uranyl organic framework Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-12-01 Yuning Meng, Donghui Liu, Qiaofa Lan, Ziyu Xie, Fei Niu, Xiaolin Zhang, Youming Yang
A two-dimensional uranyl organic framework (UOF) UO2(L)(DMA) (1) (H2L = 2-aminoisophthalic acid, DMA = N, N-dimethylacetamide) has been solvothermally synthesized and characterized thoroughly by elemental analysis, infrared spectroscopy, single-crystal X-ray diffraction, solid fluorescence, powder X-ray diffraction, thermogravimetric analysis, and UV–visible spectroscopy. Furthermore, the degradation
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Magnesium and barium in two substructures: BaTMg2 (T = Pd, Ag, Pt, Au) and the isotypic cadmium compound BaAuCd2 with MgCuAl2 type structure Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-11-22 Maximilian Kai Reimann, Rainer Pöttgen
The intermetallic barium compounds BaTMg2 (T = Pd, Ag, Pt, Au) and BaAuCd2 were synthesized by reactions of the elements in sealed tantalum ampoules in muffle furnaces. The five compounds crystallize with the orthorhombic MgCuAl2 type structure, space group Cmcm, with small differences in chemical bonding between the magnesium and cadmium series. All samples were characterized through their Guinier
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Structural study of ceramic samples of the PbTiO3–BaTiO3–BaZrO3 system with a high PbTiO3 content studied by the Rietveld method Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-11-19 Vladimir Sirotinkin, Alexandr Bush, Vladislav Kozlov
The xBa(Ti(1−y)Zry)O3–(1−x)PbTiO3 ceramic samples with x = 0.3, y = 0.95; x = 0.3, y = 0.7; x = 0.3, y = 0.3; x = 0.3, y = 0.05; x = 0.5, y = 0.05 were synthesized by a solid state reaction technique. The XRD patterns of these samples have anisotropic broadening of diffraction peaks. The crystallographic data were analyzed by the Rietveld method. During the refinement process the Stephens’s approach
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Structure and properties of phases from solid solutions YTIn1−x Al x (T = Ni and Cu) Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-11-07 Myroslava Horiacha, Galyna Nychyporuk, Judith Bönnighausen, Frank Stegemann, Volodymyr Pavlyuk, Rainer Pöttgen, Vasyl’ Zaremba
YNiIn and YCuIn form complete solid solutions YNiIn1−x Al x and YCuIn1−x Al x , which were characterized on the basis of X-ray powder diffraction. The ZrNiAl type crystal structures (space groups P 6 ‾ 2 m $P\overline{6}2m$ ) of YNiAl (a = 0.70386(9), c = 0.38327(4) nm, wR 2 = 0.0424), YNiIn0.77Al0.23 (a = 0.73895(9), c = 0.37707(4) nm, wR 2 = 0.0498) and YCuIn0.63Al0.37 (a = 0.73404(7), c = 0.39045(4)
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Halide-sodalites: thermal behavior at low temperatures and local deviations from the average structure Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-11-04 Marius Wolpmann, Martin Etter, Andrea Kirsch, Filippo Balzaretti, Wilke Dononelli, Lars Robben, Thorsten M. Gesing
Sodalites of the general type |Na8X2|[T1T2O4]6 with X = Cl−, Br−, I− have been synthesized for Al–Si, Ga–Si, Al–Ge and Ga–Ge as T1–T2 frameworks. The structures were examined using in-house and synchrotron X-ray diffraction, Raman spectroscopy, force-field structure optimizations and DFT based ab-initio molecular dynamics (MD) computations. Calculated phonon density of states (PDOS) of the 12 compounds
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Mixed-valent 1:1 oxidotellurates(IV/VI) of Na, K and Rb: superstructure and three-dimensional disorder Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-11-02 Hermann Völkl, Felix Eder, Berthold Stöger, Matthias Weil
Single crystals of three mixed-valent oxidotellurates(IV/VI) with general formula M 2TeIVTeVIO6 (H2O) x (M = Na, K, Rb) were grown under hydrothermal conditions at 210 °C from M 2CO3, TeO2 and Te(OH)6 in a 4:1:1 molar ratio. Na2Te2O6·11/8H2O (where TeIVTeVI is abbreviated as Te2) crystallizes as a monoclinic eightfold superstructure with occupational modulation of the water molecules. The structure
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A contribution to the perrhenate crystal chemistry: the crystal structures of new CdTh[MoO4]3-type compounds Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-10-14 Dmitri O. Charkin, Pavel A. Chachin, Evgeni V. Nazarchuk, Oleg I. Siidra
Singe crystals of four new A I M II[ReO4]3 perrhenates (A I = Na, M II = Pb; A I = Na, M II = Sr, Ag, K) have been prepared from the respective A I[ReO4] and M II[ReO4]2 perrhenates using melt and solution evaporation techniques. All new compounds belong to the hexagonal CdTh[MoO4]3 structure type, similar to previously known NaCa[ReO4]3. We discuss the crystal chemical relationships within this structure
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The synthesis, crystal structure and conformation analysis of triclopyr ethyl ester Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-10-05 Jun-Xia Li, Lin-Yuan Xiong, Xiao-Jie Xu, Chang Liu, Zheng-Guo Wang
Triclopyr ethyl ester (1) has been co-synthesized through one-pot solvothermal reaction and the crystal structure has been determined by single crystal X-ray structure analysis. The compound C18H16Cl6N2O6 crystallizes in the monoclinic crystal system, P21/c space group with unit-cell parameters: a = 4.9615(2) Å, b = 30.9297(14) Å, c = 15.9155(10) Å, β = 91.466(4)° and Z = 4. Each unit cell is composed
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New and refined bond valence parameters for Te4+–F−, Te4+–S2− and Te4+–Se2− ion pairs Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-09-19 David Hamani, Lyna Torzuoli, Assil Bouzid, Philippe Thomas, Olivier Masson
New and refined bond valence parameters related to ion pairs constituted of the tellurium Te4+ cation and non-oxide X n− anions (X = F, S or Se) are proposed. After a selection of specific crystalline structures, the optimization of the bond valence parameters R and b with a cutoff distance is carried out by minimizing the root mean square deviation of the Te4+ cation valence. The results are R = 1
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Magnesium-rich intermetallic compounds RE 3Ag4Mg12 (RE = Y, La–Nd, Sm–Dy, Yb) and AE 3Ag4Mg12 (AE = Ca, Sr) Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-09-16 Maximilian Kai Reimann, Steffen Klenner, Josef Maximilian Gerdes, Michael Ryan Hansen, Rainer Pöttgen
The magnesium-rich intermetallic compounds RE 3Ag4Mg12 (RE = Y, La–Nd, Sm–Dy, Yb) and AE 3Ag4Mg12 (AE = Ca, Sr) were synthesized from the elements in sealed tantalum ampoules through heat treatment in an induction furnace. X-ray powder diffraction studies confirm the hexagonal Gd3Ru4Al12 type structure, space group P63/mmc. Three structures were refined from single crystal X-ray diffractometer data:
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Revisiting the structure of (±)-[Co(en)3]I3·H2O – X-ray crystallographic and second-Harmonic results Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-09-05 Khurshid Sohail, Roger A. Lalancette, Ivan Bernal, Xiaoyu Guo, Liuyan Zhao
As described in the Introduction, we became interested in the existing literature for the crystallization behavior of (±)-[Co(en)3]I3·H2O and the absolute configuration of its enantiomers because of our project on the historical sequence of chemical studies leading Werner to formulate his Theory of Coordination Chemistry. In so doing, we discovered a number of interesting facts, including the possibility
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Multiple strongly coupled antiferromagnetic spin S = 1/2 dimers in liroconite Cu2Al(As,P)O4(OH)4·4H2O Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-09-02 Reinhard K. Kremer, Sebastian Bette, Eva Brücher, Jürgen Nuss, Armin Schulz, Myung-Hwan Whangbo, Hyun-Joo Koo
We report on the magneto-structural properties of the rare copper aluminum hydroxo-arsenate mineral liroconite with chemical composition Cu2AlAs1−x P x O4(OH)4·4H2O (x ≈ 0.2). In order to characterize the natural mineral sample chemical analyses, X-ray single crystal and powder diffraction, heat capacity and crystal water desorption, anisotropic thermal expansion and Raman scattering and magnetic susceptibility
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The relationship between ionic conductivity and structural characteristics of melt-grown KR 3F10 (R = Tb, Dy, Ho, Y) single crystals Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-08-26 Denis N. Karimov, Irina I. Buchinskaya, Nikolay I. Sorokin
The temperature dependences of the ionic electrical conductivity of fluorite-type (sp. gr. F m 3 ‾ m $Fm\overline{3}m$ , Z = 8) KDy3F10 and KHo3F10 single crystals grown by the Bridgman technique have been studied by impedance spectroscopy for the first time. The correlation between the conductometric and structural characteristics of KR 3F10 (R = Tb, Dy, Ho, Y) crystal family from the point of view
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The cluster structure of crystalline phases according to TGA/DTA and XPS data in isodimorphic substitution series [Cu x Ni(1−x){N(CH2PO3)3}]Na4·nH2O (x = 0 … 1) Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-08-22 Feodor F. Chausov, Nikita E. Suksin, Aleksandr V. Kholzakov, Natalya V. Lomova, Irina S. Kazantseva, Dmitry S. Rybin
The cluster structure, thermochemical behavior, and some mechanisms of thermal decomposition of the crystalline products in the isodimorphic substitution series Cu x Ni(1−x)NTP (x = 0 … 1) have been studied by simultaneous the thermal gravimetric analysis and differential thermal analysis (TGA/DTA) and X-ray photoelectron spectroscopy (XPS). The complexes NiNTP and Cu1/8Ni7/8NTP with a monoclinic crystal
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Crystal structure and specific heat of calcium lanthanide oxyborates Ca4 LnO(BO3)3 Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-08-22 Nicola D. Kelly, Stanislav Savvin, Siân E. Dutton
Calcium lanthanide oxyborates Ca4 LnO(BO3)3 are of interest for their optical and electromechanical properties. Their crystal structure has been well characterised using powder and single-crystal X-ray diffraction but there remains some disagreement regarding cation ordering in these compounds. In this study, combined X-ray and neutron powder diffraction was employed to study the cation distribution
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Two isomers Ba5Mg4C54O48H114 and Pb5Mg4C54O48H114 Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-08-16 Jan Fábry, Erika Samolová, Michal Dušek
There are reported two related structures of Ba5Mg4C54O48H114 (dodeca(aqua-6κ 3O,7κ 3O,8κ 3O,9κ 3O)-tris(μ2-propanoato-1:6κ 2O,1κO′)-tris(μ-propanoato-2:7κ 2O,2κO′-tris(μ-propanoato-3:8κ 2O,3κO′)-tris(μ-propanoato-4:9κ 2O,4κO′)-hexakis(μ3-propanoato-1:5κ 2O,2:5κ 2O′;1:5κ 2O,3:5κ 2O′;1:5κ 2O,4:5κ 2O′;2:5κ 2O,3:5κ 2O′;2:5κ 2O,4:5κ 2O′;3:5κ 2O,4:5κ 2O′)-pentabarium tetramagnesium), (I), and Pb5Mg4C54O48H114
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Na2Cu+[Cu2+ 3O](AsO4)2Cl and Cu3[Cu3O]2(PO4)4Cl2: two new structure types based upon chains of oxocentered tetrahedra Z. Krist. Cryst. Mater. (IF 1.2) Pub Date : 2022-08-12 Ilya V. Kornyakov, Sergey V. Krivovichev
Single crystals of Na2Cu+[Cu2+ 3O](AsO4)2Cl (1) and Cu3[Cu3O]2(PO4)4Cl2 (2) were prepared by chemical vapor transport reactions. Both crystal structures are based upon the same [O2Cu6]8+ chains formed by corner-sharing (OCu4)6+ tetrahedra and interconnected by (TO4)3− (T = P, As) tetrahedra into porous {[OCu3](TO4)2Cl}3− frameworks. The channels within the frameworks are occupied by Na+, Cu+ and Cl−