Article Frontmatter was published on April 1, 2021 in the journal Zeitschrift für Kristallographie - Crystalline Materials (volume 236, issue 3-4).

Article In this issue was published on April 1, 2021 in the journal Zeitschrift für Kristallographie - Crystalline Materials (volume 236, issue 3-4).

In this paper, we report on electron microscopy studies of single crystals of the natural mineral lorándite, TlAsS 2 . The main focus of this investigation was to address the question as to whether those lorándite crystals are chemically and structurally homogeneous, in order to be utilized as an effective neutrino detector within the lorándite experiment (LOREX) project. Apart from few secondary minerals

Cu 3 Sb is a known copper-rich phase in the Cu–Sb binary phase diagram. It is reported to be dimorphic, with a low-temperature form adopting the orthorhombic Cu 3 Ti structure type (space group Pmmn , No. 59). The high-temperature form crystallizes in the cubic space group Fm3‾m$Fm‾{3}m$ (No. 225), and is isostructural with BiF 3 . Neither polymorph has been carefully characterized to date, with both

The T phase in the Mn–Ni–Zn system was obtained as a product of high-temperature solid-state syntheses from the loaded composition of Mn x Ni 2−x Zn 11 (x = 0.2–1.5)/Mn x Ni 15.38−x Zn 84.62 (x = 1.54–11.54). The crystal structure of the T phase has been explored by means of X-ray diffraction (XRD) and energy-dispersive X-ray spectroscopy (EDS). The structures were solved in the face-centered cubic

The equiatomic indide ScPtIn (ZrNiAl type, space group P 6‾$‾{6}$2 m ) shows an extended solid solution Sc 3 Pt 3–x In 3 . Several samples of the Sc 3 Pt 3–x In 3 series were synthesized from the elements by arc-melting and subsequent annealing, or directly in a high frequency furnace. The lowest platinum content was observed for Sc 3 Pt 2.072(3) In 3 . All samples were characterized by powder X-ray

The structures of the equiatomic stannides RE RhSn with the smaller rare earth elements Y, Gd-Tm and Lu were reinvestigated on the basis of temperature-dependent single crystal X-ray diffraction data. GdRhSn crystallizes with the aristotype ZrNiAl at 293 and 90 K. For RE = Y, Tb, Ho and Er the HP-CeRuSn type (approximant with space group R 3 m ) is already formed at room temperature, while DyRhSn adopts

The crystal structures of the azomethine nickel complexes Pigment Orange 68 (P.O.68, C 29 H 18 N 4 O 3 Ni), Pigment Red 257 (P.R.257, C 16 H 4 Cl 8 N 6 O 2 Ni), and Solvent Brown 53 (S.Br.53, C 18 H 10 N 4 O 2 Ni) were determined from powder diffraction data. The compounds are industrially used for the colouration of plastics and coatings. P.O.68 exists in two polymorphic forms, the commercial one

A synthesis of the perfluorinated copper diiminate complex Cu[C 2 F 5 –C(NH)–CF=C(NH)–CF 3 ] 2 ( 3 ) and its self-assembly into infinite 1D chains in the crystal via Type II C(sp 3 )–F···F–C(sp 3 ) contacts between perfluoroethyl substituents is reported. Rare Type II F···F interactions were studied by DFT calculations and topological analysis of the electron density distribution within the formalism

A tripeptide Boc-L-Pro- m -ABA-Aib-OMe was synthesized where meta -aminobenzoic acid ( m -ABA), a rigid non-coded γ-amino acid is placed as middle residue. Single crystal X-ray diffraction study indicates that the peptide self-assembles into helical motif through intermolecular hydrogen bonding interaction N–H···O, C–H···O, π···π interaction and van der Waals interaction. HR-TEM image reveals the formation

Article Frontmatter was published on February 1, 2021 in the journal Zeitschrift für Kristallographie - Crystalline Materials (volume 236, issue 1-2).

Article In this issue was published on February 1, 2021 in the journal Zeitschrift für Kristallographie - Crystalline Materials (volume 236, issue 1-2).

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

Three new rubidium polychromates, Rb 2 [(UO 2 )(Cr 2 O 7 )(NO 3 ) 2 ] ( 1 ), γ-Rb 2 Cr 3 O 10 ( 2 ) and δ-Rb 2 Cr 3 O 10 ( 3 ) were prepared by combination of hydrothermal treatment at 220 °C and evaporation of aqueous solutions under ambient conditions. Compound 1 is monoclinic, P21/c$P{2}_{1}/c$, a = 13.6542(19), b = 19.698(3), c = 11.6984(17) Å, β = 114.326(2)°, V = 2867.0(7) Å 3 , R 1 = 0.040;

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) 2 Cl 2 ], trans -[Pt(het) 2 Cl 2 ], trans -[Pt(thm) 2 Cl 2 ], trans -[Pd(het) 2 Cl 2 ], and trans -[Pd(thm) 2 Cl 2 ], were synthesized. The compounds were characterized by elemental and high-resolution electrospray

The crystal structures of methylammonium and dimethylammonium dihydrogenphosphite (MA⋅H 2 PO 3 , I 2/ a and DMA⋅H 2 PO 3 , P21/c$P{2}_{1}/c$) are built of infinite chains of hydrogen bonded H2PO3−${\mathrm{H}}_{\mathrm{2}}\mathrm{P}{\mathrm{O}}_{\mathrm{3}}^{-}$ anions. The chains are connected by the ammonium cations via hydrogen bonding to di- (DMA⋅H 2 PO 3 ) and triperiodic (MA⋅H 2 PO 3 ) networks

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

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

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 [

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

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 12 Pages: iii-iv

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 12 Pages: i-ii

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

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

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

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

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

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 11 Pages: iii-v

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 11 Pages: i-ii

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

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)

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

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

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

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)

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 10 Pages: 413-415

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 10 Pages: iii-v

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 10 Pages: i-ii

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

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

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

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

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

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

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

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,

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

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

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

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 8-9 Pages: iii-vii

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 8-9 Pages: i-ii

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

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

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

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

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

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)

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

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

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