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Photophysical property change of N-(5-bromo-salicylidene)-3-aminoethylpyridine monohydrated crystals via dehydration phase transition Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2021-01-22 Haruki Sugiyama
The crystals of N-salicylideneaniline (SA) and SA derivatives are classic functional materials that exhibit reversible colour changes (photochromism) and/or excited-state intramolecular proton transfer (ESIPT) fluorescence emission under ultraviolet (UV) light irradiation. In this study, a novel SA derivative was synthesised with an extended alkyl chain, N-(5-bromo-salicylidene)-3-aminoethylpyridine
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Hydrogen-bonding in mono-, di- and tetramethylammonium dihydrogenphosphites Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2021-01-18 Matthias Kogler; Berthold Stöger
The crystal structures of methylammonium and dimethylammonium dihydrogenphosphite (MA⋅H2PO3, I2/a and DMA⋅H2PO3, P21/c) are built of infinite chains of hydrogen bonded H2PO3− anions. The chains are connected by the ammonium cations via hydrogen bonding to di- (DMA⋅H2PO3) and triperiodic (MA⋅H2PO3) networks. Tetramethylammonium dihydrogenphosphite monohydrate (TMA⋅H2PO3⋅H2O) features temperature dependent
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Phase stability analysis of shocked ammonium dihydrogen phosphate by X-ray and Raman scattering studies Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-12-18 Sivakumar Aswathappa; Arumugam Saranraj; Sahaya Jude Dhas Sathiyadhas; Kondaviti Showrilu; Martin Britto Dhas Sathiyadhas Amalapushpam
Impact of shock waves on non-linear optical materials bring about a lot of unknown behaviors of materials and such kinds of shock wave recovery experiments are highly required for the better understanding of material-property relationship. In the present context, we have performed experiments on the impact of structural properties of ammonium dihydrogen phosphate (ADP) samples under shock wave loaded
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Novel tetrazole PtII and PdII complexes with enhanced water solubility: synthesis, structural characterization and evaluation of antiproliferative activity Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-12-15 Tatiyana V. Serebryanskaya; Alexander S. Lyakhov; Ludmila S. Ivashkevich; Yuri V. Grigoriev; Andreii S. Kritchenkov; Victor N. Khrustalev; Alexander G. Tskhovrebov; Oleg A. Ivashkevich
Novel platinum(II) and palladium(II) chlorido complexes with tetrazole derivatives 1-(2-hydroxyethyl)tetrazole (het) and 1-[tris(hydroxymethyl)methyl]tetrazole (thm), viz. cis-[Pt(het)2Cl2], trans-[Pt(het)2Cl2], trans-[Pt(thm)2Cl2], trans-[Pd(het)2Cl2], and trans-[Pd(thm)2Cl2], were synthesized. The compounds were characterized by elemental and high-resolution electrospray ionization (HRESI) mass spectrometry
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Topological densities of periodic graphs Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-11-25 Anton Shutov; Andrey Maleev
We propose a new method to calculate topological densities of periodic graphs based on the concept of layer-by-layer growth. Topological density is expressed in terms of metric characteristics: the volume of the fundamental domain and the volume of the growth polytope of the graph. Our method is universal (works for all d-periodic graphs) and is easily automated. As examples, we calculate topological
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Halogen bonding in crystals of free 1,2-diiodo-ethene (C2H2I2) and its π-complex [CpMn(CO)2](π-C2H2I2) Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-11-05 Yury V. Torubaev; Ivan V. Skabitsky
1,2-trans-diiodo-ethene (C2H2I2) – is an overlooked halogen bond donor, which demonstrate the distinct similarity of the geometry and directionality of I···I halogen bonds around the iodine atoms in its native and CpMn(CO)2(C2H2I2) π-complex crystals. Distortion of the planar geometry of C2H2I2 upon the π-coordination result the distortion of the native planar layered geometry of C2H2I2, so that [
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γ-Brass type structures with I- and P-cell in the ternary Cu–Zn–In system Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-11-24 Samiran Misra; Souvik Giri; Partha P. Jana
γ-Brass type phases in Cu–Zn–In ternary system were synthesized from the highly pure elements by conventional solid-state synthesis and characterized by X-ray diffraction and EDX analysis. Diffraction analysis confirmed the existence of cubic γ-brass type phases with I- and P-cell having a significant homogeneity range in the ternary Cu–Zn–In system. The phase homogeneity is connected with structural
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Graphical Synopsis Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-12-01
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 12 Pages: iii-iv
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Frontmatter Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-12-01
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 12 Pages: i-ii
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Theoretical and experimental solid state studies of Ethyl 1-benzyl-2-(thiophen-3-yl)-1H-benzo[d]imidazole-5-carboxylate Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-09-17 Shankar Madan Kumar; Vasantha Kumar; Mohammed Al-Ghorbani; Bantwala Shivaram Holla; Boja Poojary; Padikkaruvanth Praveen; Siddaiah Chandra Nayak; Janani S. Mohan; Subbiah Thamotharan; Varija Raghu Shamprasad; Neratur Krishnappagowda Lokanath; Nabil Al-Zaqri; Ali Alsalme
The title compound Ethyl 1-benzyl-2-(thiophen-3-yl)-1H-benzo[d]imidazole-5-carboxylate (BI) is prepared and characterized using spectroscopic methods. The theoretical optimization and three dimensional molecular structure are confirmed by X-ray diffraction method (single crystal). The C–H…π intermolecular interactions stabilize the crystal structure. The intermolecular contacts in the crystal structure
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Artefacts from Ban Chiang, Thailand: pottery with hematite-red geometric patterns Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-10-22 Ulrich Bismayer; Sutham Srilomsak; Yaowapa Treekamol; Waraporn Tanthanuch; Kanokwalee Suriyatham
Ban Chiang () is an extensively studied archeological site in Northeast Thailand, Udon Thani Province, which became a UNESCO world heritage in 1992. Depending on their production period ceramic artefacts show characteristic patterns at the surface which may be interpreted as iconographic motifs for the site. Two ceramic samples, excavated in 2003, from different periods were re-investigated, previously
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Molecular inorganic polymers: synthesis and crystal structures of KCl72H2SeO3 and CsCl7H2SeO3 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-09-28 Mishel R. Markovski; Oleg I. Siidra; Dmitri O. Charkin; Evgeny V. Nazarchuk; Vasili Yu. Grishaev
KCl72H2SeO3 and CsCl7H2SeO3 have been synthesized using solution evaporation methods from aqueous solution. Both compounds are monoclinic (P2/n and P21/c) and demonstrate new structure types. One symmetrically unique SeO(OH)2 molecule is present in each structure. SeO(OH)2 molecules via strong hydrogen bonds form chains in KCl72H2SeO3 and layers in ?sCl7H2SeO3. The structures of KCl72H2SeO3 and CsCl7H2SeO3
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Synthesis, revised crystal structures, and refractive indices of ABW-type CsMTiO4 (M = Al, Fe, Ga) and ANA-type CsTi1.10Si1.90O6.50, and the determination of the electronic polarizability of 4-coordinated Ti4+ Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-09-28 Jan Derk Groeneveld; Manfred Burianek; Johannes Birkenstock; Lennart A. Fischer; Robert D. Shannon; Reinhard X. Fischer
Single crystals of ABW-type CsAlTiO4 (CAT), CsFeTiO4 (CFT), CsGaTiO4 (CGT), and ANA-type CsTi1.1Si1.9O6.5 (CST) were grown and characterized by electron microprobe analyses, single-crystal X-ray diffraction, thermal analyses, and spindle-stage optical investigations to determine the electronic polarizability of 4-coordinated Ti4+, α([4]Ti4+). The crystal structure of CAT was confirmed to crystallize
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From the Ritter pile to the aluminum ion battery – Peter Paufler’s academic genealogy Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-10-27 Tilmann Leisegang; Aleksandr A. Levin; Andreas Kupsch
This article highlights Peter Paufler’s academic genealogy on the occasion of his 80th birthday. We describe the academic background since 1776, which covers 11 generations of scientists: Ritter, Ørsted, Han-steen, Keilhau, Kjerulf, Brøgger, Goldschmidt, Schulze, Paufler, Meyer, and Leisegang. The biographies of these scientists are described in spotlight character and references to scientists such
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Graphical Synopsis Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-11-05
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 11 Pages: iii-v
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Frontmatter Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-11-05
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 11 Pages: i-ii
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Water soluble biguanide salts and their 1,3,5-triazine derivatives as inhibitors of acetylcholinesterase and α-glucosidase Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-31 Ozge Gungor; Seda Nur Kertmen Kurtar; Muhammet Kose
Seven biguanide derivatives were prepared by the nucleophilic reaction between dicyandiamide and p-substitute aniline derivatives or memantine or adamantine under acidic conditions. The cyclization of the biguanide compounds were also conducted via acetone to give 1,3,5-triazine derivatives. The structures of the synthesized compounds were characterized by analytical methods. The solid state structures
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Synthesis, properties and crystal structure of novel Copper(II) ammine complex with [Pd(CN)4]2− building blocks Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-24 Veronika Grzimek; Juraj Kuchár
The title compound [Cu4(NH3)12-(µ2-CN)8-Pd4(CN)8] was prepared from the aqueous solution Cu2+ – N,N,N′,N′-tetraethylethane-1,2-diamine – [Pd(CN)4]2−, where the addition of excess amounts of ammonia caused the dissolution of the precipitate formed during reaction. Using this method, we prepared and structurally characterized the new complex of Cu(II) containing ammine ligand with tetracyanidopalladate(II)
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Crystal structure of incommensurate ηʺ-Cu1.235Sn intermetallic Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-11 Andreas Leineweber; Christian Wieser; Werner Hügel
The crystallographic parameters of the incommensurately ordered phase ηʺ of the composition Cu1.235Sn are reported. This phase belongs to the group of ordered Ni2In/NiAs-type phases, with a NiAs-type arrangement Cu(1)Sn and additional Cu(2) atoms partially occupying trigonal-bipyramidal interstices in an ordered fashion, leading to the formula Cu(1)Cu(2)0.235Sn = Cu1.235Sn. The structure model, afterward
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Crystal structure of the synthetic analogue of iwateite, Na2BaMn(PO4)2: an X-ray powder diffraction and Raman study Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-09-07 Gwilherm Nénert; M. Mangir Murshed; Teycir Ben Hamed; Thorsten M. Gesing; Mongi Ben Amara
We have investigated the crystal structure of the synthetic analogue of the mineral iwateite using powder diffraction and Raman spectroscopy. Na2BaMn(PO4)2 crystallizes in the space group P3‾m1 (No. 164) with cell parameters a = 5.37292(1) Å, and c = 7.09538(1) Å (Rwp = 5.7%, V = 177.38 Å3, Z = 1). The space group assignment is supported by the experimentally observed 11 Raman active modes which agree
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Cd2 and Co2 dumbbell formation in the yttrium-rich intermetallic compounds Y14Ni3Cd3 and Y6Co2Zn Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-31 Theresa Block; Rainer Pöttgen
The yttrium-rich intermetallic compounds Y14Ni3Cd3 and Y6Co2Zn were obtained by direct reactions of the elements in sealed tantalum tubes in an induction furnace. Both samples were characterized by X-ray powder diffraction and the structures were refined from single-crystal X-ray diffraction data: Lu14Co3In3 type, P42/nmc, a = 960.06(5), c = 2314.9(1) pm, wR2 = 0.0669, 2034 F2 values, 63 parameters
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Superstructure formation in Sc5Cu2In4 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-21 Nataliya L. Gulay; Rolf-Dieter Hoffmann; Vasyl‘ I. Zaremba; Yaroslav M. Kalychak; Rainer Pöttgen
Polycrystalline Sc5Cu2In4 was synthesized by induction melting of the elements and small single crystals were obtained by a slow cooling sequence. Sc5Cu2In4 is the first coinage metal representative in the family of the so-called 5-2-4 intermetallics. The Zr5Ir2In4 type structure of Sc5Cu2In4 was refined from single crystal X-ray diffractometer data: Pnma, a = 1716.75(6), b = 677.94(12), c = 760.69(2)
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Wolfgang Jeitschko, 27.05.1936--05.08.2020 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-09-09 Thorsten M. Gesing; Robert Glaum; Rainer Pöttgen
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 10 Pages: 413-415
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Graphical Synopsis Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-10-05
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 10 Pages: iii-v
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Frontmatter Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-10-05
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 10 Pages: i-ii
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Syntheses and crystal structures of solvate complexes of alkaline earth and lanthanoid metal iodides with N,N-dimethylformamide Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-28 Constantin Hoch
The solvate complexes that can be obtained by either dissolving metal iodides in N,N-dimethylformamide (DMF) or by synthesising them in DMF have the general composition [M(DMF)x]Iy. DMF shows to behave as simple monodentate ligand with low sterical impact, so that x in the composition follows the radius of M y+. We present here the crystal structures of the alkaline earth and lanthanoid metal iodide
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Site-preferential copper substitution for silicon leads to Cu-chains in the new ternary silicide Ir4−xCuSi2 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-27 Jan P. Scheifers; Boniface P. T. Fokwa
The binary Ru4Si3 remained the only compound in its structure type for more than 60 years. Herein, we report the synthesis and crystal structure of the first ternary silicide (Ir4−xCuSi2) in the Ru4Si3-type structure, which can be derived from RuSi by unit cell twinning. According to single-crystal X-ray diffraction, Ir vacancies exist along the twin boundary. Ir4−xCuSi2 exhibits a distorted structure
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Syntheses and crystal structures of the manganese hydroxide halides Mn5(OH)6Cl4, Mn5(OH)7I3, and Mn7(OH)10I4 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-25 Viktoria Falkowski; Alexander Zeugner; Stefan Seidel; Rainer Pöttgen; Klaus Wurst; Michael Ruck; Hubert Huppertz
Single-crystals of the new manganese hydroxide halides Mn5(OH)6Cl4, Mn5(OH)7I3, and Mn7(OH)10I4 were obtained by means of high-pressure/high-temperature synthesis in a Walker-type multianvil apparatus. The chloride crystallizes in the monoclinic space group P21/c (no. 14) with the lattice parameters (single-crystal data) a = 592.55(8), b = 1699.7(2), c = 597.33(8) pm, and β = 112.58(1)°. The iodides
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Elucidating structure–property relationships in imidazolium-based halide ionic liquids: crystal structures and thermal behavior Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-17 Kai Richter; Katharina V. Dorn; Volodymyr Smetana; Anja-Verena Mudring
A set of imidazolium-based ionic liquids (ILs), 1-(2-hydroxyethyl)-3-methylimidazolium chloride (1), 1,3-bis-(2-hydroxyethyl)-imidazolium chloride (2), and 1-butyl-2,3,4,5-tetramethylimidazolium bromide (3), has been synthesized and their structural and thermal behavior studied. Organic halides are well-known IL formers with imidazolium halides being the most prominent ones. Functionalization of the
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Structural diversity of salts of terpyridine derivatives with europium(III) located in both, cation and anion, in comparison to molecular complexes Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-10 Alexander E. Sedykh; Robin Bissert; Dirk G. Kurth; Klaus Müller-Buschbaum
Three salts of the common composition [EuCl2(X-tpy)2][EuCl4(X-tpy)]·nMeCN were obtained from EuCl3·6H2O and the respective organic ligands (X-tpy = 4′-phenyl-2,2′:6′,2″-terpyridine ptpy, 4′-(pyridin-4-yl)-2,2′:6′,2″-terpyridine 4-pytpy, and 4′-(pyridin-3-yl)-2,2′:6′,2″-terpyridine 3-pytpy). These ionic complexes are examples of salts, in which both cation and anion contain Eu3+ with the same organic
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The complete series of sodium rare-earth metal(III) chloride oxotellurates(IV) Na2RE3Cl3[TeO3]4 (RE = Y, La–Nd, Sm–Lu) Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-09-02 Stefan Greiner; Sabine Zitzer; Sabine Strobel; Peter S. Berdonosov; Thomas Schleid
The complete series of sodium rare-earth metal(III) chloride oxotellurates(IV) with the composition Na2RE3Cl3[TeO3]4 (RE = Y, La–Nd, Sm–Lu) has been synthesized via solid-state reactions. For these conversions mixtures of the respective rare-earth metal(III) oxides, tellurium dioxide and sodium chloride as flux and reactant were prepared, intimately ground and heated for 5 days at 1225 K. The almost
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High-pressure synthesis of SmGe3 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-10 Julia-Maria Hübner; Wilder Carrillo-Cabrera; Raul Cardoso-Gil; Primož Koželj; Ulrich Burkhardt; Martin Etter; Lev Akselrud; Yuri Grin; Ulrich Schwarz
The new samarium germanide SmGe3 is obtained by high-pressure high-temperature synthesis of pre-reacted mixtures of samarium and germanium at a pressure of 9.5 GPa and temperatures between 1073 and 1273 K. SmGe3 decomposes at 470(5) K into SmGe2, α-Sm3Ge5 and a hitherto unknown phase. SmGe3 exhibits a superstructure of the cubic Cu3Au-type. Transmission electron microscopy measurements of crystalline
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Hydrogen order in hydrides of Laves phases Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-24 Holger Kohlmann
Many Laves phases AM2 takes up hydrogen to form interstitial hydrides in which hydrogen atoms partially occupy A2M2, AM3, and/or M4 tetrahedral interstices. They often exhibit temperature-driven order-disorder phase transitions, which are triggered by repulsion of hydrogen atoms occupying neighboring tetrahedral interstices. Because of the phase widths with respect to hydrogen a complete ordering,
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Polymorphs of VO(PO3)2: synthesis and crystal structure refinement revisited Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-27 Sven Umlauf; Markus Weber; Robert Glaum
The monoclinic α-polymorph of (VIVO)(PO3)2 is obtained reproducibly by reaction of V2O5 and H3PO4 (85%) (Au crucible, 380 °C, 4 d). Its crystal structure was refined from X-ray single-crystal data [C2/c, Z = 4, a = 15.1038(7) Å, b = 4.193(2) Å, c = 9.573(9) Å, β = 126.45(3), R1 = 0.052, wR2 = 0.189 for 976 unique reflections with Fo > 4σ(Fo), 48 variables]. A single-phase powder of the β-polymorph
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Structure solution of incommensurately modulated La6MnSb15 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-29 Mathis Radzieowski; Steffen Klenner; Rolf-Dieter Hoffmann; Oliver Janka
La6MnSb15 is synthesized from the constituent elements in quartz ampoules at 973 K. Crucial for the quality of the obtained single-crystals was a slow cooling rate of 2 K h−1. The crystal structure of La6MnSb15 was investigated via single-crystal X-ray diffraction experiments, leading to the observation of superstructure reflections as described in the literature. Two crystals, with refined compositions
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New mixed-valent alkali chain sulfido ferrates A1+x[FeS2] (A = K, Rb, Cs; x = 0.333–0.787) Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-09-04 Michael Schwarz; Pirmin Stüble; Katharina Köhler; Caroline Röhr
Four new mixed-valent chain alkali metal (A) sulfido ferrates of the general structure family A1+xFexIIFe1−xIIIS2 were synthesized in the form of tiny green-metallic needles from nearly stoichiometric melts reacting elemental potassium with natural pyrite (A = K) or previously prepared Rb2S/Cs2S2 with elemental iron and sulfur (A = Rb/Cs). The crystal structures of the compounds were determined by
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In this issue Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-09-23
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 8-9 Pages: iii-vii
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Frontmatter Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-09-23
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 8-9 Pages: i-ii
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Crystal structure relations in the binary system Li–Sn including the compound c-Li3Sb Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-09-16 Patric Berger; Clemens Schmetterer; Herta Silvia Effenberger; Hans Flandorfer
A topological analysis of the crystal structures of Li, Li–Sn compounds, Li8Sn3−xSbx and metastable c-Li3Sb showed that these structures can be described by a hierarchical scheme of building blocks based on atom blocks and polyhedra blocks, respectively. These blocks are linked in distinct ways to form the individual 3D atom arrangement. A common model was established for the construction of the mentioned
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A study on the limit of application of kinematical theory of X-ray diffraction Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-27 Diego Felix Dias; José Marcos Sasaki
In this work, the limit of application of the kinematical theory of X-ray diffraction was calculate integrated intensities was evaluated as a function of perfect crystal thickness, when compared with the Ewald–Laue dynamical theory. The percentual difference between the dynamical and kinematical integrated intensities was calculated as a function of unit cell volume, Bragg angle, wavelength, module
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New ternary MgCo2Ga5 and MgNi2Ga5 gallides Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-08-17 Nazar Pavlyuk; Grygoriy Dmytriv; Volodymyr Pavlyuk; Beata Rożdżyńska-Kiełbik; Alina Gil; Ihor Chumak; Helmut Ehrenberg
The crystal structure of new isostructural compounds MgCo2Ga5 and MgNi2Ga5 has been investigated using single-crystal X-ray diffraction. Both compounds represent a new type of structure: orthorhombic, space group Pnnm, oP16, with the following lattice parameters: a = 6.2700(2) Å, b = 6.6946(2) Å, c = 6.0789(2) Å (for MgCo2Ga5) and a = 6.2693(3) Å, b = 6.6968 Å, c = 6.0794 Å (for MgNi2Ga5). The MgCo2Ga5
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Layered calcium hydrogen selenite chlorides Ca(HSeO3)Cl and Ca(HSeO3)Cl(H2O), the first halides obtained in СaCl2–H2SeO3–H2O system Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-24 Mishel R. Markovski; Oleg I. Siidra; Dmitri O. Charkin; Vasili Yu Grishaev
Synthesis, crystal structures and IR spectra of the first representatives of calcium hydrogen selenite halides are reported. Colourless prismatic crystals of calcium hydrogen selenite chloride Ca(HSeO3)Cl and corresponding hydrated analogue Ca(HSeO3)Cl(H2O) were produced upon evaporation of aqueous solutions. Ca(HSeO3)Cl is monoclinic, P21/c, a = 7.0031(11) Å, b = 7.7336(12) Å, c = 8.5024(13) Å, β = 109
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Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-24 Alexander G. Tskhovrebov; Alexander S. Novikov; Andreii S. Kritchenkov; Victor N. Khrustalev; Matti Haukka
A synthesis of the trans-dibromogold(III) t-Bu-Xantphos complex and its self-assembly into infinite 1-dimensional chain in the solid state is reported. The new complex characterized using elemental analyses (C, H, N), ESI-MS, 1H and 13C NMR techniques and X-ray diffraction analysis. Results of DFT calculations followed by the topological analysis of the electron density distribution within the framework
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Synthesis, X-ray characterization and catalytic homogenous alcohol oxidation activity of Co(II)–carboxamide complex with green oxidant (H2O2) under mild conditions Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-01 Hakan Ünver
In this study, a new air and moisture stable mononuclear cobalt(II)–carboxamide complex, [Co(TCrbx)2(CH3OH)2](ClO4)2, was synthesized and characterized (TCrbx = N-(4-methylpyridin-2-yl)thiophene-2-carboxamide). Complex characterization mainly was done with single crystal X-ray analysis. Ligand characterization was done with several spectroscopic techniques (Elemental Analysis, FT-IR, 1H NMR, 13C NMR)
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Studying the hydrogen atom position in the strong-short intermolecular hydrogen bond of pure and 5-substituted 9-hydroxyphenalenones by invariom refinement and ONIOM cluster computations Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-06-03 Irina Gruber; Lisa Bensch; Thomas J. J. Müller; Christoph Janiak; Birger Dittrich
The solid-state structures of three H-bonded enol forms of 5-substituted 9-hydroxyphenalenones were investigated to accurately determine the H atom positions of the intramolecular hydrogen bond. For this purpose, single-crystal X-ray diffraction (SC-XRD) data were evaluated by invariom-model refinement. In addition, QM/MM computations of central molecules in their crystal environment show that results
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On the nature of the phase transitions of aluminosilicate perrhenate sodalite Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-01 Hilke Petersen; Lars Robben; Thorsten M. Gesing
The temperature-dependent structure-property relationships of the aluminosilicate perrhenate sodalite |Na8(ReO4)2|[AlSiO4]6 (ReO4-SOD) were analysed via powder X-ray diffraction (PXRD), Raman spectroscopy and heat capacity measurements. ReO4-SOD shows two phase transitions in the investigated temperature range (13 K < T < 1480 K). The first one at 218.6(1) K is correlated to the transition of dynamically
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A new parallel version of a dichotomy based algorithm for indexing powder diffraction data Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-06-03 Ivan Šimeček; Aleksandr Zaloga; Jan Trdlička
One of the key parts of the crystal structure solution process from powder diffraction data is the determination of the lattice parameters from experimental data shortly called indexing. The successive dichotomy method is one of the most common ones for this process because it allows an exhaustive search. In this paper, we discuss several improvements for this indexing method that significantly reduces
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Shock wave induced defect engineering on structural and optical properties of pure and dye doped potassium dihydrogen phosphate crystals Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-06-29 Sivakumar Aswathappa; Eniya Palaniyasan; Sahaya Jude Dhas Sathiyadhas; Kalyana Sundar Jayaperumal; Sivaprakash Paramasivam; Arumugam Sonachalam; Martin Britto Dhas Sathiyadhas Amalapushpam
Based on the importance of the shock recovery experiments, the authors report the structural and optical properties of pure and 0.001 M dye-doped potassium dihydrogen phosphate (KDP) crystals for virgin and shock wave loaded samples. Rhodamine B and Methylene blue dyes are selected as dopants to be doped with KDP crystal for the present investigation. The test crystals of pure and doped KDP crystals
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The ternary phase Li8SbxSn3-x with 0.3 ≤ x ≤ 1.0 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-06-03 Patric Berger; Clemens Schmetterer; Herta Silvia Effenberger; Hans Flandorfer
In the frame of the studies on the phase relations in the ternary system Li–Sb–Sn at 300 °C the new ternary phase Li8SbxSn3-x (0.3 ≤ x ≤ 1.0) was synthesized and characterized predominantly by single crystal and powder X-ray diffraction. The title compound crystallizes trigonally in the space group R3‾m (no. 166), the lattice parameters are a = 4.6962(11) Å and c = 31.536(6) Å. The crystal structure
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High temperature tetragonal crystal structure of UPt2Si2 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-06-29 Karel Prokeš; Oscar Fabelo; Stefan Süllow; Jooseop Lee; John A. Mydosh
High temperature crystal structure of UPt2Si2 determined using single-crystal neutron diffraction at 400 K is reported. It is found that the crystal structure remains of the primitive tetragonal CaBe2Ge2 type with the space group P4/nmm. Anisotropic displacement factors of the Pt atoms at the 2a (3/4 1/4 0) and Si atoms at the 2c (1/4 1/4 z) Wyckoff sites are found to be anomalously large.
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In this issue Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-20
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 6-7 Pages: iv-vi
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Frontmatter Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-20
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 6-7 Pages: i-ii
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On tungstates of divalent cations (III) – Pb5O2[WO6] Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-12 Stephan G. Jantz; Florian Pielnhofer; Henning A. Höppe
Pb5O2[WO6] was discovered as a frequently observed side phase during our investigation on lead tungstates. Its crystal structure was solved by single-crystal X-ray diffraction (P21/n, a=7.4379(2) Å, b=12.1115(4) Å, c=10.6171(3) Å, β=90.6847(8)°, Z=4, Rint=0.038, R1=0.020, ωR2=0.029, 4188 data, 128 param.) and is isotypic with Pb5O2[Te6]. Pb5O2[WO6] comprises a layered structure built up by non-condensed
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The crystal structures of α-Rb7Sb3Br16, α- and β-Tl7Bi3Br16 and their relationship to close packings of spheres Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-08 Jen-Hui Chang; Thomas Doert; Michael Ruck
Yellow prismatic crystals of rubidium bromido-antimonate(III) Rb7Sb3Br16 and of two different modifications of thallium bromido-bismuthate(III) Tl7Bi3Br16 were obtained by solvent-free synthesis and by precipitation from acidic aqueous solutions. X-ray diffraction analyses revealed the Tl7Bi3I16-type for α-Tl7Bi3Br16 (orthorhombic, Cmcm, a = 2324.31(8) pm, b = 1346.69(4) pm, c = 3460.0(1) pm; Pearson
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Ulrich Müller zum 80. Geburtstag gewidmet Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-07-05 Michael Ruck; Rainer Pöttgen
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 8-9 Pages: 245-246
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Elucidating the physical properties of the molybdenum oxide Mo4O11 and its tantalum substituted variant Mo2Ta2O11 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-04-17 Michael Zoller; Rimma Bubnova; Yaroslav Biryukov; Eiken Haussühl; Rainer Pöttgen; Oliver Janka; Simon Penner; Corsin Praty; Harald Fitzek; Jörg Winkler; Stanislav Filatov; Hubert Huppertz
Although γ/η-Mo4O11 and Mo2Ta2O11 are used in a variety of industrial applications and can easily be synthesized in a chemical vapour transport (CVT) process or reactions in silica ampoules, respectively, only few data are available concerning their physical properties. In this paper, we further explore the properties of the three compounds with respect to their thermal and magnetic behavior, surface
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Alkaline earth metal ordering in CaCu9Mg2 and SrCu9Mg2 Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-04-18 Maximilian K. Reimann; Rainer Pöttgen
The copper-rich intermetallic compounds CaCu9Mg2 and SrCu9Mg2 were synthesized by induction melting of the elements and subsequent annealing in a muffle furnace. CaCu9Mg2 and SrCu9Mg2 crystallize with the TbCu9Mg2 type structure, space group P 63/mmc, which is a ternary ordered variant of CeNi3. The polycrystalline samples were characterized through their X-ray powder patterns. The CaCu9Mg2 structure
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Coordination sequences of 2-uniform graphs Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-04-18 Anton Shutov; Andrey Maleev
Explicit formulas for coordination sequences of all 20 plane 2-uniform graphs are proved. The proof is based on the concept of layer-by-layer growth and on the canonical representation of geodesic chains in terms of special chains called as rays. The method works for a wide class of plane periodic graphs satisfying the following condition: for each sector of layer-by-layer growth there exists a graph
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Impact of the production method and diagnostics conditions on the compositions and structure of nanodimensional anatase Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-04-18 Olesya Timaeva; Vladimir Nikolaichik; Roman Svetogorov; Galina Kuz’micheva
The detail investigation of the samples with nanodimensional anatase, formed by hydrolysis of TiOSO4 × xH2O without or in the presence of polymer poly(N-vinyl caprolactam), physical precipitation of the polymer followed by the capture of commercial Hombifine N are performed by X-ray powder diffraction using laboratory and synchrotron radiation sources, transmission electron microscopy with the diffraction
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Graphical Synopsis Z. Krist. Cryst. Mater. (IF 1.408) Pub Date : 2020-05-26
Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 4-5 Pages: iv-vi