Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Redetermination of the crystal structure of β-zinc molybdate from single-crystal X-ray diffraction data.

ABSTRACT: The crystal structure of the β-polymorph of ZnMoO4 was re-determined on the basis of single-crystal X-ray diffraction data. In comparison with previous powder X-ray diffraction studies [Katikaneani & Arunachalam (2005 ▸). Eur. J. Inorg. Chem. pp. 3080-3087; Cavalcante et al. (2013 ▸). Polyhedron, 54, 13-25], all atoms were refined with anisotropic displacement parameters, leading to a higher precision with respect to bond lengths and angles. β-ZnMoO4 adopts the wolframite structure type and is composed of distorted ZnO6 and MoO6 octa-hedra, both with point group symmetry 2. The distortion of the octa-hedra is reflected by variation of bond lengths and angles from 2.002 (3)-2.274 (4) Å, 80.63 (11)-108.8 (2)° for equatorial and 158.4 (2)- 162.81 (14)° for axial angles (ZnO6), and of 1.769 (3)-2.171 (3) Å, 73.39 (16)-104.7 (2), 150.8 (2)-164.89 (15)° (MoO6), respectively. In the crystal structure, the same type of MO6 octa-hedra share edges to built up zigzag chains extending parallel to [001]. The two types of chains are condensed by common vertices into a framework structure. The crystal structure can alternatively be described as derived from a distorted hexa-gonally closed packed arrangement of the O atoms, with Zn and Mo in half of the octa-hedral voids.

SUBMITTER: Mtioui-Sghaier O

PROVIDER: S-EPMC4518998 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Redetermination of LaZn(5) based on single crystal X-ray diffraction data.

Project description:The crystal structure of the already known binary title compound LaZn(5) (lanthanum penta-zinc) (space group P6/mmm, Pearson symbol hP6, CaCu(5) structure type) has been redetermined from single-crystal X-ray diffraction data. In contrast to previous determinations based on X-ray powder data [Nowotny (1942). Z. Metallkd.34, 247-253; de Negri et al. (2008). Inter-metallics, 16, 168-178], where unit-cell parameters and assignment of the structure type were reported, the present study reveals anisotropic displacement parameters for all atoms. The crystal structure consists of three crytallographically distinct atoms. The La atom (Wyckoff site 1a, site symmetry 6/mmm) is surrounded by 18 Zn atoms and two La atoms. The coordination polyhedron around one of the Zn atoms (Wyckoff site 2c, site symmetry -6m2) is an icosa-hedron made up from three La and nine Zn atoms. The other Zn atom (Wyckoff site 3g, site symmetry mmm) is surrounded by four La and eight Zn atoms. Bonding between atoms is explored by means of the TB-LMTO-ASA (tight-binding linear muffin-tin orbital atomic spheres approximation) program package. The positive charge density is localized around La atoms, and the negative charge density is around Zn atoms, with weak covalent bonding between the latter.

| S-EPMC3254268 | biostudies-literature

Redetermination of the crystal structure of R 5Si4 (R = Pr, Nd) from single-crystal X-ray diffraction data.

Project description:The crystal structures of praseodymium silicide (5/4), Pr5Si4, and neodymium silicide (5/4), Nd5Si4, were redetermined using high-quality single-crystal X-ray diffraction data. The previous structure reports of Pr5Si4 were only based on powder X-ray diffraction data [Smith et al. (1967 ?). Acta Cryst. 22 940-943; Yang et al. (2002b ?). J. Alloys Compd. 339, 189-194; Yang et al., (2003 ?). J. Alloys Compd. 263, 146-153]. On the other hand, the structure of Nd5Si4 has been determined from powder data [neutron; Cadogan et al., (2002 ?). J. Phys. Condens. Matter, 14, 7191-7200] and X-ray [Smith et al. (1967 ?). Acta Cryst. 22 940-943; Yang et al. (2002b ?). J. Alloys Compd. 339, 189-194; Yang et al., (2003 ?). J. Alloys Compd. 263, 146-153] and single-crystal data with isotropic atomic displacement parameters [Roger et al., (2006 ?). J. Alloys Compd. 415, 73-84]. In addition, the anisotropic atomic displacement parameters for all atomic sites have been determined for the first time. These compounds are confirmed to have the tetra-gonal Zr5Si4-type structure (space group: P41212), as reported previously (Smith et al., 1967 ?). The structure is built up by distorted body-centered cubes consisting of Pr(Nd) atoms, which are linked to each other by edge-sharing to form a three-dimensional framework. This framework delimits zigzag channels in which the silicon dimers are situated.

| S-EPMC7133051 | biostudies-literature

Redetermination of the crystal structure of RhPb<sub>2</sub> from single-crystal X-ray diffraction data, revealing a rhodium deficiency.

Project description:RhPb2 (rhodium dilead) is a superconductor crystallizing in the CuAl2 structure type (space group I4/mcm). The Rh and Pb atoms are located at the 4a (site symmetry 422) and 8h (m.2m) sites, respectively. The crystal structure is composed of [RhPb8] anti-prisms, which share their square faces along the c axis and the edges in the direction perpendicular to the c axis. We have succeeded in growing single crystals of RhPb2 and have re-determined the crystal structure on basis of single-crystal X-ray diffraction data. In comparison with the previous structure studies using powder X-ray diffraction data [Wallbaum (1943 ▸). Z. Metallkd. 35, 218-221; Havinga et al. (1972 ▸). J. Less-Common Met. 27, 169-186], the current structure analysis of RhPb2 leads to more precise unit-cell parameters and fractional coordinates, together with anisotropic displacement parameters for the two atoms. In addition and likewise different from the previous studies, we have found a slight deficiency of Rh in RhPb2, leading to a refined formula of Rh0.950 (9)Pb2.

| S-EPMC8647740 | biostudies-literature

Redetermination of eveite, Mn(2)AsO(4)(OH), based on single-crystal X-ray diffraction data.

Project description:The crystal structure of eveite, ideally Mn(2)(AsO(4))(OH) [dimanganese(II) arsenate(V) hydroxide], was refined from a single crystal selected from a co-type sample from Långban, Filipstad, Varmland, Sweden. Eveite, dimorphic with sarkinite, is structurally analogous with the important rock-forming mineral andalusite, Al(2)OSiO(4), and belongs to the libethenite group. Its structure consists of chains of edge-sharing distorted [MnO(4)(OH)(2)] octa-hedra (..2 symmetry) extending parallel to [001]. These chains are cross-linked by isolated AsO(4) tetra-hedra (..m symmetry) through corner-sharing, forming channels in which dimers of edge-sharing [MnO(4)(OH)] trigonal bipyramids (..m symmetry) are located. In contrast to the previous refinement from Weissenberg photographic data [Moore & Smyth (1968 ?). Am. Mineral.53, 1841-1845], all non-H atoms were refined with anisotropic displacement param-eters and the H atom was located. The distance of the donor and acceptor O atoms involved in hydrogen bonding is in agreement with Raman spectroscopic data. Examination of the Raman spectra for arsenate minerals in the libethenite group reveals that the position of the peak originating from the O-H stretching vibration shifts to lower wavenumbers from eveite, to adamite, zincolivenite, and olivenite.

| S-EPMC3238575 | biostudies-literature

Redetermination of Dy3Ni from single-crystal X-ray data.

Project description:The classification of the title compound, tridysprosium nickel, into the Fe3C (or Al3Ni) structure type has been deduced from powder X-ray diffraction data with lattice parameters reported in a previous study [Lemaire & Paccard (1967 ?). Bull. Soc. Fr. Mineral. Cristallogr. 40, 311-315]. The current re-investigation of Dy3Ni based on single-crystal X-ray data revealed atomic positional parameters and anisotropic displacement parameters with high precision. The asymmetric unit consists of two Dy and one Ni atoms. One Dy atom has site symmetry .m. (Wyckoff position 4c) and is surrounded by twelve Dy and three Ni atoms. The other Dy atom (site symmetry 1, 8d) has eleven Dy and three Ni atoms as neighbours, forming a distorted Frank-Kasper polyhedron. The coordination polyhedron of the Ni atom (.m., 4c) is a tricapped trigonal prism formed by nine Dy atoms.

| S-EPMC3884239 | biostudies-literature

Redetermination of Sr2PdO3 from single-crystal X-ray data.

Project description:The crystal structure redetermination of Sr2PdO3 (distrontium palladium trioxide) was carried out using high-quality single-crystal X-ray data. The Sr2PdO3 structure has been described previously in at least three reports [Wasel-Nielen & Hoppe (1970 ?). Z. Anorg. Allg. Chem. 375, 209-213; Muller & Roy (1971 ?). Adv. Chem. Ser. 98, 28-38; Nagata et al. (2002 ?). J. Alloys Compd. 346, 50-56], all based on powder X-ray diffraction data. The current structure refinement of Sr2PdO3, as compared to previous powder data refinements, leads to more precise cell parameters and fractional coordinates, together with anisotropic displacement parameters for all sites. The compound is confirmed to have the ortho-rhom-bic Sr2CuO3 structure type (space group Immm) as reported previously. The structure consists of infinite chains of corner-sharing PdO4 plaquettes inter-spersed by SrII atoms. A brief comparison of Sr2PdO3 with the related K2NiF4 structure type is given.

| S-EPMC6323883 | biostudies-other

Redetermination of Ba(2)CdTe(3) from single-crystal X-ray data.

Project description:The previous structure determination of the title compound, dibarium tritelluridocadmate, was based on powder X-ray diffraction data [Wang & DiSalvo (1999 ?). J. Solid State Chem.148, 464-467]. In the current redetermination from single-crystal X-ray data, all atoms were refined with anisotropic displacement parameters. The previous structure report is generally confirmed, but with some differences in bond lengths. Ba(2)CdTe(3) is isotypic with Ba(2)MX(3) (M = Mn, Cd; X = S, Se) and features (1) (?)[CdTe(2/2)Te(2/1)](4-) chains of corner-sharing CdTe(4) tetra-hedra running parallel [010]. The two Ba(2+) cations are located between the chains, both within distorted monocapped trigonal-prismatic coordination polyhedra. All atoms in the structure are located on a mirror plane.

| S-EPMC3470123 | biostudies-literature

Redetermination of dysprosium trinickel from single-crystal X-ray data.

Project description:The crystal structure of the title compound, DyNi(3), was redetermined from single-crystal X-ray diffraction data. In comparison with previous studies based on powder X-ray diffraction data [Lemaire & Paccard (1969 ?). Bull. Soc. Fr. Minéral. Cristallogr.92, 9-16; Tsai et al. (1974 ?). J. Appl. Phys.45, 3582-3586], the present redetermination revealed refined coordinates and anisotropic displacement parameters for all atoms. The crystal structure of DyNi(3) adopts the PuNi(3) structure type and can be derived from the CaCu(5) structure type as an inter-growth structure. The asymmetric unit contains two Dy sites (site symmetries 3m and -3) and three Ni sites (m, 3m and -3m). The two different coordination polyhedra of Dy are a Frank-Kasper polyhedron formed by four Dy and 12 Ni atoms and a pseudo-Frank-Kasper polyhedron formed by two Dy and 18 Ni atoms. The three different coordination polyhedra of Ni are Frank-Kasper icosa-hedra formed by five Dy and seven Ni atoms, three Dy and nine Ni atoms, and six Dy and six Ni atoms.

| S-EPMC3515086 | biostudies-other

Redetermination of Mg(2)B(25) based on single-crystal X-ray data.

Project description:The crystal structure of Mg(2)B(25), dimagnesium penta-eicosa-boride, was reexamined from single-crystal X-ray diffraction data. The structural model previously reported on the basis of powder X-ray diffraction data [Giunchi et al. (2006 ?). Solid State Sci.8, 1202-1208] has been confirmed, although a much higher precision refinement was achieved, leading to much smaller standard uncertainties on bond lengths and refined occupancy factors. Moreover, all atoms were refined with anisotropic displacement parameters. Mg(2)B(25) crystallizes in the ?-boron structure type and is isostructural with other rhombohedral compounds of the boron-rich metal boride family. Magnesium atoms are found in inter-stitial sites on special positions (two with site symmetry .m, one with .2 and one with 3m), all with partial occupancies.

| S-EPMC3379058 | biostudies-literature

Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison.

Project description:The crystal structure of dicesium hydrogen citrate, 2Cs+·C6H6O72-, has been solved using laboratory X-ray single-crystal diffraction data, refined using laboratory powder X-ray data, and optimized using density functional techniques. The Cs+ cation is nine-coordinate, with a bond-valence sum of 0.92 valence units. The CsO9 coordination polyhedra share edges and corners to form a three-dimensional framework. The citrate anion is located on a mirror plane. Its central hy-droxy/carboxyl-ate O-H?O hydrogen bond is short, and (unusually) inter-molecular. The centrosymmetric end-end carboxyl-ate hydrogen bond is exceptionally short (O?O = 2.416?Å) and strong. These hydrogen bonds contribute 16.5 and 21.7 kcal mol-1, respectively, to the crystal energy. The hydro-phobic methyl-ene groups occupy pockets in the framework.

| S-EPMC5290572 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data