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Redetermination of olivenite from an untwinned single-crystal.

ABSTRACT: The crystal structure of olivenite, ideally Cu(2)(AsO(4))(OH) [dicopper(II) arsenate(V) hydroxide], was redetermined from an untwinned and phosphate-containing natural sample, composition Cu(2)(As(0.92)P(0.08)O(4)), from Majuba Hill (Nevada, USA). Olivenite is structurally analogous with the important rock-forming mineral andalusite, Al(2)OSiO(4). Its structure consists of chains of edge-sharing, distorted [CuO(4)(OH)(2)] octa-hedra extending parallel to [001]. These chains are cross-linked by isolated AsO(4) tetra-hedra through corner-sharing, forming channels in which dimers of edge-sharing [CuO(4)(OH)] trigonal bipyramids are located. The structure is stabilized by medium to weak O-H?O hydrogen bonds. In contrast to the previous refinements from powder and single crystal X-ray data, all non-H atoms were refined with anisotropic displacement parameters and the H atom was located.

SUBMITTER: Li C

PROVIDER: S-EPMC2960593 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature

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Project description:Single crystals of the title compound, Ca(3)La(3)(BO(3))(5), were obtained by spontaneous nucleation from a high-temperature melt. The crystal structure of Ca(3)La(3)(BO(3))(5) has been determined previously from X-ray powder data [Zhang, Liang, Chen, He & Xu (2001). J. Alloys Compd, 327, 96-99]. The present refinement shows a significant improvement in terms of the precision of the geometric parameters and the correct determination of the absolute configuration in space group P6(3)mc with all atoms refined with anisotropic displacement parameters. The structure consists of isolated BO(3) triangles and distorted [CaO(8)] and [LaO(10)] polyhedra. Except for one O atom, all other atoms are situated on special positions: La, all O and one B atom on mirror planes, and two B atoms with site symmetry 3m.

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Project description: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.

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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.

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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.

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