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

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

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: -1 Issue: ahead-of-print

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

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

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

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 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 My+. We present here the crystal structures of the alkaline earth and lanthanoid metal iodide

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

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 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)

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)

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

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

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

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 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

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

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

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,

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

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

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

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

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

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

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.

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 6-7 Pages: iv-vi

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 6-7 Pages: i-ii

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

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

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: -1 Issue: ahead-of-print

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

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

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

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

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 4-5 Pages: iv-vi

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: 235 Issue: 4-5 Pages: i-iii

Cu(I) and Ag(I) iodidometalates have been investigated for both their rich structural chemistry, as well as for useful properties like luminescence. Here, we present the synthesis and crystal structure of (BzA)[MI2] · 0.5 H2O (BzA = benzylammonium; M=Cu (1), Ag (2)). The two compounds are isostructural and show a previously unknown layered anion motif that can be described as a 44 net constructed via

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: -1 Issue: ahead-of-print

Beryllium and BeCl2 were treated with trifluoromethanesulfonic acid and trimethylsilyltriflate, respectively to form beryllium triflates BeL2(OTf)2 (L=H2O, THF, nBu2O). The Be–O atomic distances (1.605–1.635 Å) between Be2+ and the triflate anions in solid state are the shortest known distances of this kind in a metal triflate yet. Attempts to remove the solvate molecules led to the decomposition of

Orientated ilmenite inclusions have been discovered in amphibole of hornblendite from the Zhujiapu area, Dabie ultra-high-pressure (UHP) metamorphic terrane, China. In order to characterize the crystallographic orientation relationships between ilmenite inclusions and amphibole host and reconstruct the mechanism of their formation, we present an electron backscatter diffraction (EBSD) analysis combined

The quaternary gallium-rich intermetallic phases RE2Pt3Ga4In with RE = Y and Gd-Tm were synthesized by arc-melting of the elements and subsequent annealing. Small single crystals were obtained by high-frequency annealing of the samples in sealed tantalum ampoules. The polycrystalline samples were characterized through their X-ray powder patterns. The RE2Pt3Ga4In phases crystallize with a site ordering

Herein we present the synthesis, crystal structure, and the infrared and Raman spectra of K3Na4[SiF6]3[BF4]. The compound also occurs in nature as the mineral Knasibfite. We obtained it from the reaction of stoichiometric amounts of SiO2, Na[BF4], K2CO3, and Na2CO3 in hydrofluoric acid at room temperature. Hydrofluorothermal synthesis at 200 °C lead to a product of higher purity. Knasibfite is colorless

Journal Name: Zeitschrift für Kristallographie - Crystalline Materials Volume: -1 Issue: ahead-of-print

n-Dodecane/urea is a member of the prototype series of n-alkane/urea inclusion compounds. At room temperature, it presents a quasi-one dimensional liquid-like state for the confined guest molecules within the rigid, hexagonal framework of the urea host. At lower temperatures, we report the existence of two other phases. Below Tc=248 K there appears a phase with rank four superspace group P6122(00γ)