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Redetermination of K2Mg3(OH)2(SO4)3(H2O)2 from single-crystal X-ray data revealing the correct hydrogen-atom positions.

ABSTRACT: In comparison with the previous structure determination of K2Mg3(OH)2(SO4)3(H2O)2, dipotassium trimagnesium di-hydroxide tris-(sulfate) dihydrate, from laboratory powder X-ray diffraction data [Kubel & Cabaret-Lampin (2013 ▸). Z. Anorg. Allg. Chem. 639, 1782-1786], the present redetermination against CCD single-crystal data has allowed for the modelling of all non-H atoms with anisotropic displacement parameters. As well as higher accuracy and precision in terms of bond lengths and angles, the clear localization of the H-atom positions leads also to a reasonable hydrogen-bonding scheme for this hy-droxy hydrate. The structure consists of (100) sheets composed of corner- and edge-sharing [MgO6] octa-hedra and sulfate tetra-hedra. Adjacent sheets are linked by the potassium cations and a hydrogen bond of medium strength involving the water mol-ecule. The title compound is isotypic with its CoII and MnII analogues: the three K2 M 3(OH)2(SO4)3(H2O)2 (M = Mg, Co, Mn) structures are qu-anti-tatively compared.

SUBMITTER: Weil M 

PROVIDER: S-EPMC7784051 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Redetermination of K<sub>2</sub>Mg<sub>3</sub>(OH)<sub>2</sub>(SO<sub>4</sub>)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub> from single-crystal X-ray data revealing the correct hydrogen-atom positions.

Weil Matthias M  

Acta crystallographica. Section E, Crystallographic communications 20210101 Pt 1

In comparison with the previous structure determination of K<sub>2</sub>Mg<sub>3</sub>(OH)<sub>2</sub>(SO<sub>4</sub>)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>, dipotassium trimagnesium di-hydroxide tris-(sulfate) dihydrate, from laboratory powder X-ray diffraction data [Kubel & Cabaret-Lampin (2013 ▸). <i>Z. Anorg. Allg. Chem.</i> <b>639</b>, 1782-1786], the present redetermination against CCD single-crystal data has allowed for the modelling of all non-H atoms with anisotropic displacement para  ...[more]

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