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Redetermination of despujolsite, Ca(3)Mn(SO(4))(2)(OH)(6)·3H(2)O.

ABSTRACT: The crystal structure of despujolsite [tricalcium manganese bis-(sulfate) hexahydroxide tri-hydrate], the Ca/Mn member of the fleischerite group, ideally Ca(3)Mn(4+)(SO(4))(2)(OH)(6)·3H(2)O, was previously determined based on X-ray diffraction intensity data from photographs, without H-atom positions located [Gaudefroy et al. (1968 ?). Bull. Soc. Fr. Minéral. Crystallogr.91, 43-50]. The current study redetermines the structure of despujolsite from a natural specimen, with all H atoms located and with higher precision. The structure of despujolsite is characterized by layers of CaO(8) polyhedra (m.. symmetry) inter-connected by Mn(OH)(6) octa-hedra (32. symmetry) and SO(4) tetra-hedra (3.. symmetry) along [001]. The average Ca-O, Mn-O and S-O bond lengths are 2.489, 1.915, and 1.472?Å, respectively. There are two distinct hydrogen bonds that stabilize the structural set-up. This work represents the first description of hydrogen bonds in the fleischerite group of minerals.

SUBMITTER: Barkley MC

PROVIDER: S-EPMC3200628 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature

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Redetermination of despujolsite, Ca(3)Mn(SO(4))(2)(OH)(6)·3H(2)O.

Barkley Madison C MC Yang Hexiong H Evans Stanley H SH Downs Robert T RT Origlieri Marcus J MJ

Acta crystallographica. Section E, Structure reports online 20110806 Pt 9

The crystal structure of despujolsite [tricalcium manganese bis-(sulfate) hexahydroxide tri-hydrate], the Ca/Mn member of the fleischerite group, ideally Ca(3)Mn(4+)(SO(4))(2)(OH)(6)·3H(2)O, was previously determined based on X-ray diffraction intensity data from photographs, without H-atom positions located [Gaudefroy et al. (1968 ▶). Bull. Soc. Fr. Minéral. Crystallogr.91, 43-50]. The current study redetermines the structure of despujolsite from a natural specimen, with all H atoms located and ...[more]

PMID: 22064218

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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 despujolsite, Ca(3)Mn(SO(4))(2)(OH)(6)·3H(2)O.

Publications

Redetermination of despujolsite, Ca(3)Mn(SO(4))(2)(OH)(6)·3H(2)O.

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