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Redetermination of the hexa-gonal struvite analogue Cs[Mg(OH(2))(6)](PO(4)).

ABSTRACT: The structure of the hexa-gonal modification of caesium hexa-aqua-magnesium phosphate has been redetermined from single-crystal X-ray data. The previous refinement from photographic data [Ferrari, Calvaca & Nardelli (1955 ?). Gazz. Chim. Ital.85, 1232-1238] was basically confirmed, but with all H atoms located and with all non H-atoms refined with anisotropic displacement parameters. The structure can be derived from the NiAs structure type: the PO(4) tetra-hedra (3m. symmetry) are on the Ni positions and the complex [Mg(OH(2))(6)] octa-hedra (3m. symmetry) are on the As positions. The building units are connected to each other by hydrogen bonds. The Cs(+) cations (3m. symmetry) are located in the voids of this arrangement and exhibit a distorted cubocta-hedral 12-coordination by the O atoms of the water mol-ecules.

SUBMITTER: Weil M

PROVIDER: S-EPMC2961905 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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Redetermination of the hexa-gonal struvite analogue Cs[Mg(OH(2))(6)](PO(4)).

Weil Matthias M

Acta crystallographica. Section E, Structure reports online 20080731 Pt 8

The structure of the hexa-gonal modification of caesium hexa-aqua-magnesium phosphate has been redetermined from single-crystal X-ray data. The previous refinement from photographic data [Ferrari, Calvaca & Nardelli (1955 ▶). Gazz. Chim. Ital.85, 1232-1238] was basically confirmed, but with all H atoms located and with all non H-atoms refined with anisotropic displacement parameters. The structure can be derived from the NiAs structure type: the PO(4) tetra-hedra (3m. symmetry) are on the Ni pos ...[more]

PMID: 21202993

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Project description:The crystal structure of brackebuschite, ideally Pb2Mn(3+)(VO4)2(OH) [dilead(II) manganese(III) vanadate(V) hydroxide], was redetermined based on single-crystal X-ray diffraction data of a natural sample from the type locality Sierra de Cordoba, Argentina. Improving on previous results, anisotropic displacement parameters for all non-H atoms were refined and the H atom located, obtaining a significant improvement of accuracy and an unambiguous hydrogen-bonding scheme. Brackebuschite belongs to the brackebuschite group of minerals with general formula A 2 M(T1O4)(T2O4)(OH, H2O), with A = Pb(2+), Ba, Ca, Sr; M = Cu(2+), Zn, Fe(2+), Fe(3+), Mn(3+), Al; T1 = As(5+), P, V(5+); and T2 = As(5+), P, V(5+), S(6+). The crystal structure of brackebuschite is based on a cubic closest-packed array of O and Pb atoms with infinite chains of edge-sharing [Mn(3+)O6] octa-hedra located about inversion centres and decorated by two unique VO4 tetra-hedra (each located on a special position 2e, site symmetry m). One type of VO4 tetra-hedra is linked with the (1) ∞[MnO4/2O2/1] chain by one common vertex, alternating with H atoms along the chain, while the other type of VO4 tetra-hedra link two adjacent octa-hedra by sharing two vertices with them and thereby participating in the formation of a three-membered Mn2V ring between the central atoms. The (1) ∞[Mn(3+)(VO4)2OH] chains run parallel to [010] and are held together by two types of irregular [PbO x ] polyhedra (x = 8, 11), both located on special position 2e (site symmetry m). The magnitude of the libration component of the O atoms of the (1) ∞[Mn(3+)(VO4)2OH] chain increases linearly with the distance from the centerline of the chain, indicating a significant twisting to and fro of the chain along [010]. The hy-droxy group bridges one Pb(2+) cation with two Mn(3+) cations and forms an almost linear hydrogen bond with a vanadate group of a neighbouring chain. The O⋯O distance of this inter-action determined from the structure refinement agrees well with Raman spectroscopic data.

Dataset Information

Redetermination of the hexa-gonal struvite analogue Cs[Mg(OH(2))(6)](PO(4)).

Publications

Redetermination of the hexa-gonal struvite analogue Cs[Mg(OH(2))(6)](PO(4)).

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