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1.
At room temperature, a new coordination polymer [Ni(tpt)(imi)3(H2O)]n was synthesized by the reaction of NiCl2?6H2O, terephthalic acid, and imidazole in aqueous solution. The structure was determined by X-ray crystallography. It crystallizes in monoclinicP21/n space group with the crystal cell parameters ofa = 9.8626(4) Å,b = 15.2498(3) Å, andc = 12.7681(3)Å, β = 90.309(2)°,V = 1920.33(10) Å3, andZ = 4. The crystal X-ray analysis shows that each nickel atom is coordinated by three imidazole ligands, two terephthalate ions, and one water molecule. Each terephthalate ion bridges two nickel atoms to form a zigzag chain. The chains are further linked together via hydrogen bonds to a three-dimensional network. 相似文献
2.
L. B. Serezhkina E. V. Peresypkina A. V. Virovets V. V. Klepov 《Crystallography Reports》2010,55(2):221-223
A new compound (Rb0.50Ba0.25)[UO2(CH3COO)3] is synthesized and its crystal structure is studied by X-ray diffraction. The compound crystallizes in the form of yellow plates belonging to the cubic crystal system. The unit cell parameter a = 17.0367(1) Å, V = 4944.89(5) Å3, space group I \(\bar 4\)3d, Z = 16, and R = 0.0182. The coordination polyhedron of the uranium atom is a hexagonal bipyramid with oxygen atoms of three acetate groups and the uranyl group in the vertices. The crystal chemical formula of the uranium-containing group is AB 3 01 (A = UO 2 2+ , B 01 = CH3COO?). The oxygen atoms of the acetate groups that enter the coordination polyhedron of uranium are bound to barium and rubidium atoms. 相似文献
3.
G. G. Sadikov A. S. Antsyshkina T. V. Koksharova I. S. Gritsenko V. S. Sergienko 《Crystallography Reports》2007,52(5):819-825
The [Co2 L 4(C4H9COO)4(H2O)] coordination compound of cobalt(II) valerate with nicotinamide (L) is synthesized and studied by IR spectroscopy. The crystal structure of the synthesized compound is determined. The crystals are triclinic, and the unit cell parameters are as follows: a = 10.2759(10) Å, b = 16.3858(10) Å, c = 16.4262(10) Å, α = 100.538(10)°, β = 101.199(10)°, γ = 90.813 (10)°, Z = 2, and space group P \(\bar 1\). The structural units of the crystal are dimeric molecular complexes in which pairs of cobalt atoms are linked by triple bridges formed by oxygen atoms of two bidentately coordinated valerate anions and a water molecule. The octahedral coordination of each cobalt atom is complemented by the pyridine nitrogen atoms of two nicotinamide ligands and the oxygen atom of the monodentate valerate group. The hydrocarbon chains of the valerate anions are disordered over two or three positions each. 相似文献
4.
L. B. Serezhkina E. V. Peresypkina N. A. Neklyudova A. V. Virovets 《Crystallography Reports》2010,55(5):769-772
The synthesis and X-ray diffraction study of compound Rb2[(UO2)2(C2O4)3], which crystallizes in the monoclinic crystal system, are performed. The unit cell parameters are as follows: a = 7.9996(6) Å, b = 8.8259(8) Å, c = 11.3220(7) Å, β = 105.394(2)°, and V = 770.7(1) Å3; space group P21/n, Z = 2, and R 1 = 0.0271. [(UO2)2(C2O4)3]2? layers belonging to the AK 0.5 02 T 11 crystal chemical group of uranyl complexes (A = UO 2 2+ , K 02 = C2O 4 2? , and T 11 = C2O 4 2? ) are uranium-containing structural units of the crystals. The layers are connected with outer-sphere rubidium cations by electrostatic interactions. 相似文献
5.
A solid solution of the GaIn3Se6 (2Ga0.5In1.5Se3) composition with a hexagonal lattice (a = 7.051(3) Å, c = 19.148(2) Å, sp. gr. P61, z = 6, V = 824.4332(4) Å3, ρ = 5.379(2) g/cm3) has been synthesized as a result of alloying Ga, In, and Se elements with a metal ratio of 1: 3. It was established that six out of nine In atoms in the lattice are located in a trigonal bipyramid, while the other three In atoms and three Ga atoms have a tetrahedral coordination. 相似文献
6.
An accurate X-ray diffraction study of Sr3TaGa3Si2O14 (STGS) crystal (a = 8.3023(10) Å, c = 5.0853(2) Å, sp. gr. P321, Z = 1, R/wR = 0.59/0.52%, 4004 independent reflections) is performed. The use of two independent data sets obtained on diffractometers with point and 2D detectors made it possible to determine the model structure characterized by the best reproducibility of parameters. The ordered distribution of atoms over crystallographic positions and the anharmonic character of displacements of all cations and one oxygen atom are established. 相似文献
7.
L. V. Zorina S. S. Khasanov R. P. Shibaeva I. Yu. Shevyakova A. I. Kotov É. B. Yagubskii 《Crystallography Reports》2004,49(6):1010-1017
A new radical cation salt based on 4,5-(1,4-dioxanediyl-2,3-dithio)-4′,5′-ethylenedithiotetrathiafulvalene (DOET) with the photochromic anion [Fe(CN)5NO]2?, namely, (DOET)4[Fe(CN)5 NO]1.25(C6H5Cl)0.75, is synthesized. Single crystals of this salt are studied using X-ray diffraction [a = 10.398(2) Å, b = 11.168(2) Å, c = 18.499(4) Å, α = 103.14(3)°, β = 92.80(3)°, γ = 106.02(3)°, V = 1996.3(7) Å3, space group \(P\bar 1\), and Z = 1]. In the structure, radical cation layers alternate with anion layers along the c axis. The centrosymmetric dimers are formed by DOET radical cations in the donor layer with packing of the β type. Like the vast majority of DOET-based salts, the new salt possesses semiconductor properties. 相似文献
8.
E. R. Gobechiya Yu. K. Kabalov S. V. Tomilin A. N. Lukinykh A. A. Lizin A. I. Orlova 《Crystallography Reports》2005,50(3):374-378
The crystal structure of the high-temperature β modification of synthetic orthophosphate KU2(PO4)3 was refined from powder X-ray diffraction data by the Rietveld method: sp. gr. \(R\bar 3c\), the unit-cell parameters a= 9.113(1) Å and c= 24.997(1) Å. The isotropic refinement converged to R wp = 6.15, R B = 2.14, R F = 3.52, and S = 0.42. It was confirmed that β-KU2(PO4)3 belongs to the structure type of sodium zirconium phosphate containing an actinide atom in a sixfold (octahedral) coordination formed by oxygen atoms, which is unusual for orthophosphates. The principal interatomic distances and bond angles in the structure are reported. 相似文献
9.
L. B. Serezhkina A. V. Vologzhanina E. O. Prudnikova V. N. Serezhkin 《Crystallography Reports》2010,55(5):780-785
Compound [UO2(C5H12N2O)5](ClO4)2 is synthesized and characterized by thermogravimetry, IR spectroscopy, and X-ray diffraction. The compound crystallizes in the monoclinic crystal system; a = 15.2985(9) Å, b = 26.9676(15) Å, c = 20.6962(11) Å, β = 100.697(1)°, space group P21/c, Z = 8, and R = 0.0445. Discrete [UO2(C5H12N2O)5]2+ groups belonging to the AM 5 1 crystal chemical group of uranyl complexes (A = UO 2 2+ and M 1=C5H12N2O) are uranium-containing structural units of the crystals. 相似文献
10.
A. P. Dudka 《Crystallography Reports》2018,63(2):172-177
An accurate structure analysis of a Ba3TaGa3Si2O14 single crystal from langasite family was performed using four X-ray diffraction data sets collected on a diffractometer equipped with a CCD area detector (sp. gr. P321, Z = 1, sinθ/λ ≤ 1.35 Å–1; at 295 K a = 8.516(1) Å, c = 5.1910(6) Å, R/wR = 0.58/0.56%, Δρmin/Δρmax =–0.73/0.42 e/Å3, 4414 independent reflections; at 106 K a = 8.5109(9) Å, c = 5.1861(9) Å, R/wR = 0.75/0.86%, Δρmin/Δρmax =–0.81/1.06 e/Å3, 4382 reflections). The distinguishing feature of the Ba3TaGa3Si2O14 structure is a strong disorder of the Ga atom at the 3f site. Structural transformations in the series of Сa3TaGa3Si2O14–Sr3TaGa3Si2O14–Ba3TaGa3Si2O14–Ba3TaFe3Si2O14 crystals were analyzed. 相似文献
11.
A. P. Dudka 《Crystallography Reports》2016,61(2):187-192
An accurate X-ray diffraction study of Ca3TaGa3Si2O14 single crystal has been performed using two datasets obtained on a diffractometer equipped with a CCD area detector (a = 8.1056(2) Å, c = 4.9800(1) Å, sp. gr. P321, Z = 1, R/wR = 0.486/0.488%). A model structure is determined which is characterized by a high degree of reproducibility of structural parameters. Each site in Ca3TaGa3Si2O14 is occupied by atoms of only one type. Nevertheless, its structural feature is asymmetric disordering of sites of Ca, Ta, Ga, and two out of three oxygen atoms occupying special and general sites. A transition of some part of Ca atoms (~3%) from 3e sites on the twofold symmetry axis to general 6g sites is revealed. 相似文献
12.
E. V. Fedorova V. B. Rybakov V. M. Senyavin A. V. Anisimov L. A. Aslanov 《Crystallography Reports》2005,50(2):224-229
Bis(acetylacetonato)oxovanadium C10H14O5V (I) and (S)-[2-(N-salicylidene)aminopropionate]oxovanadium monohydrate C10H9NO5V (II) are synthesized. The crystal structures of compounds I and II are determined using single-crystal X-ray diffraction. Crystals of compound I are triclinic, a = 7.4997(19) Å, b = 8.2015(15) Å, c = 11.339(3) Å, α = 91.37(2)°, β = 110.36(2)°, γ = 113.33(2)°, Z = 2, and space group \(P\bar 1\). Crystals of compound II are monoclinic, a = 8.5106(16) Å, b = 7.373(2) Å, c = 9.1941(16) Å, β = 101.88(1)°, Z = 2, and space group P21. The structures of compounds I and II are solved by direct methods and refined to R1 = 0.0382 and 0.0386, respectively. The oxovanadium complexes synthesized are investigated by vibrational spectroscopy. 相似文献
13.
B. G. Bazarov T. V. Namsaraeva R. F. Klevtsova A. G. Anshits T. A. Vereshchagina L. A. Glinskaya K. N. Fedorov Zh. G. Bazarova 《Crystallography Reports》2010,55(4):591-593
CsFe(MoO4)2 single crystals have been grown by solution-melt crystallization with a charge-to-solvent ratio of 1: 3 (with Cs2Mo3O10 used as a solvent). The crystal structure of this compound has been refined by X-ray diffraction (X8 APEX automatic diffractometer, MoK α radiation, 356 F(hkl), R = 0.0178). The trigonal unit cell has the following parameters: a = b = 5.6051(2) Å, c = 8.0118(4) Å, V = 217.985(15) Å3, Z = 1, ρcalc = 3.875 g/cm3, and sp. gr. P \(\bar 3\) m1. The structure is composed of alternating layers of FeO6 octahedra (with MoO4 tetrahedra attached by sharing vertices) and CsO12 icosahedra. 相似文献
14.
B. A. Maksimov V. N. Molchanov B. V. Mill E. L. Belokoneva M. Kh. Rabadanov A. A. Pugacheva Yu. V. Pisarevskii V. I. Simonov 《Crystallography Reports》2005,50(5):751-758
The absolute structure of La3Ga5SiO14 piezoelectric crystals (a = 8.1746(6) Å, c = 5.1022(4) Å, space group P321, Z = 1) with the positive sense of rotation of the plane of polarization is refined using X-ray diffraction analysis (R = 1.37%, R w = 1.71%, 2413 unique reflections, max sinθ/λ = 1.15 Å?1). The contributions from the anharmonicity of thermal vibrations of lanthanum atoms are calculated with the use of the components of the third-and fourth-rank tensors. It is demonstrated that these contributions can have a significant effect. 相似文献
15.
A. P. Dudka 《Crystallography Reports》2017,62(3):374-381
The multicell model alternative to the model of mixed atomic sites used now is proposed for a single crystal of La3Ga5GeO14 belonging to the langasite family. The multicell consists of four unit cells. In three identical cells of the structure, atoms adapt to the Ge atom occupying one of the two 2d positions on the threefold symmetry axis. In the fourth cell, atoms surround the Ge atom located at the 1a position. The multicell model allows one to study the short-range order of atoms by the methods of classical structure analysis based on Bragg scattering. Four high-resolution data sets measured at 295 and 111.5 K are used in the study. The results are obtained with high relative precision (space group P321, Z = 1; at 295 K a = 8.2020(6) Å and c = 5.1065(6) Å, R/wR = 0.81/0.73% for 3829 unique ref lections; at 111.5 K a = 8.1939(1) Å and c = 5.1022(4) Å, R/wR = 0.85/0.76% for 3880 reflections). 相似文献
16.
The crystal structure of synthetic manganese sodium borophosphate hydrate Na(H2O)[Mn(H2O)2(BP2O8)] was refined based on X-ray diffraction data. The compound was prepared by soft hydrothermal synthesis in the MnCl2-Na3PO4-B2O3-H2O system. The unit-cell parameters are a= 9.602(1) Å, c= 16.037(3) Å, sp. gr. P6522, Z= 6, D x = 2.57 g/cm3. The water molecules were found to be statistically distributed in the channels of the mixed anionic paraframework consisting of (BO4) and (PO4) tetrahedra and [MnO4(H2O)2] octahedra. The hydrogen atoms of the water molecules coordinated to the Mn2+ cations were located and their positional and thermal parameters were refined. The crystal-chemical features of borophosphates of the general formula A x M(H2O)2(BP2O8)(H2O) are considered. 相似文献
17.
A novel structure type has been established as a result of studying a non-merohedral microtwin of polyoxovanadate (K2ZnV5O14) by X-ray diffractometry (R = 0.0595). The new compound, synthesized under hydrothermal conditions in the ZnCl2–K2CO3–V2O5–H2O system, is characterized as follows: a = 8.066(5) Å, b = 8.117(5) Å, c = 9.236(5) Å, β = 105.287(5)°, sp. P21/m, Z = 2, ρcalcd = 3.54 g/cm3. Edge-shared five-core “clusters” consisting of vanadium octahedra, between which ZnO4 tetrahedra (sharing vertices with octahedra) are located, form two-dimensional two-layer anion packets of the (ZnV5O14)2– composition, alternating along the c axis with layers of potassium atoms. Structural peculiarities determine the morphology and color of new-phase crystals. 相似文献
18.
B. A. Maksimov S. S. Kazantsev V. N. Molchanov I. A. Verin B. V. Mill 《Crystallography Reports》2004,49(4):585-590
The crystal structure of monoclinic La3SbZn3Ge2O14 crystals from the langasite family is determined by X-ray diffraction analysis [a = 5.202(1) Å, b = 8.312(1) Å, c = 14.394(2) Å, β = 90.02(1)°, sp. gr. A2, Z = 2, and R/R w = (5.2/4.6)%]. The structure is a derivative of the Ca3Ga2Ge4O14-type structure (a = 8.069 Å, c = 4.967 Å, sp. gr. P321, Z = 1). The crystal studied is a polysynthetic twin with the twin index n = 2, whose monoclinic components are related by pseudomerohedry by a threefold rotation axis of the supergroup P321. 相似文献
19.
A. P. Kantor N. A. Yamnova Yu. K. Egorov-Tismenko O. V. Dimitrova 《Crystallography Reports》2004,49(6):936-941
When studying the phase formation in the CaO-Li2O-B2O3-H2O system, a new Ca,Li pentaborate was synthesized under hydrothermal conditions. The structure of a new compound with the crystallochemical formula CaLi4[B5O8(OH)2]2 (sp. gr. Pb2n, a = 8.807(7), b = 9.372(7), c = 8.265(6) Å, V = 682.2(9) Å3, Z = 2, dcalcd = 2.43 g/cm3, automated SYNTEX-\(P\bar 1\) diffractometer, 2690 reflections, 2θ/θ scan, λMo) is refined up to Rhkl = 0.0557 in the anisotropic approximation of atomic thermal vibrations with allowance for the localized H atoms. The structure of the Ca,Li pentaborate is formed by (010) open boron—oxygen layers formed by two independent [B5O8(OH)2]3? pentagroups, with each of them being formed by three B tetrahedra and two B triangles. The structure framework consists of the above boron—oxygen layers bound by isolated Li tetrahedra. The Ca cations are localized in the centers of eight-vertex polyhedra located in the [001] channels of the Li,B,O framework. Comparative crystallochemical analysis of the new Ca,Li pentaborate and Li pentaborate of the composition Li3[B5O8(OH)2]-II showed that the anionic matrices of both compounds are completely identical, whereas some of the cationic positions are different. 相似文献
20.
A. P. Dudka 《Crystallography Reports》2017,62(2):195-204
Accurate X-ray diffraction study of langasite (La3Ga5SiO14) single crystal has been performed using the data obtained on a diffractometer equipped with a CCD area detector at 295 and 90.5 K. Within the known La3Ga5SiO14 model, Ga and Si cations jointly occupy the 2d site. A new model of a “multicell” consisting of two different unit cells is proposed. Gallium atoms occupy the 2d site in one of these cells, and silicon atoms occupy this site in the other cell; all other atoms correspondingly coordinate these cations. This structure implements various physical properties exhibited by langasite family crystals. The conclusions are based on processing four data sets obtained with a high resolution (sin θ/λ ≤ 1.35 Å–1), the results reproduced in repeated experiments, and the high relative precision of the study (sp. gr. P321, Z = 1; at 295 K, a = 8.1652(6) Å, c = 5.0958(5) Å, R/wR = 0.68/0.68%, 3927 independent reflections; at 90.5 K, a = 8.1559(4) Å, c = 5.0913(6) Å, R/wR = 0.92/0.93%, 3928 reflections). 相似文献