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    Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction

    Fortes, Andrew Dominic and Alfe, D. and Hernandez, E.R. and Gutmann, M.J. (2015) Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 71 (3), pp. 313-327. ISSN 0108-7681.

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    Abstract

    The complete structure of MgSeO4·9H2O has been refined from neutron single-crystal diffraction data obtained at 5, 100, 175 and 250 K. It is monoclinic, space group P21/c, Z = 4, with unit-cell parameters a = 7.222 (2), b = 10.484 (3), c = 17.327 (4) Å, [beta] = 109.57 (2)°, and V = 1236.1 (6) Å3 [[rho]calc = 1770 (1) kg m-3] at 5 K. The structure consists of isolated [Mg(H2O)6]2+ octahedra, [SeO4]2- tetrahedra and three interstitial lattice water molecules, all on sites of symmetry 1. The positions of the H atoms agree well with those inferred on the basis of geometrical considerations in the prior X-ray powder diffraction structure determination: no evidence of orientational disorder of the water molecules is apparent in the temperature range studied. Six of the nine water molecules are hydrogen bonded to one another to form a unique centrosymmetric dodecamer, (H2O)12. Raman spectra have been acquired in the range 170-4000 cm-1 at 259 and 78 K; ab initio calculations, using density functional theory, have been carried out in order to aid in the analysis of the Raman spectrum as well as providing additional insights into the geometry and thermodynamics of the hydrogen bonds. Complementary information concerning the thermal expansion, crystal morphology and the solubility are also presented.

    Metadata

    Item Type: Article
    Keyword(s) / Subject(s): magnesium selenate enneahydrate; dodecamer; neutron diffraction
    School: Birkbeck Schools and Departments > School of Science > Earth and Planetary Sciences
    Depositing User: Administrator
    Date Deposited: 02 Jun 2015 08:54
    Last Modified: 18 Oct 2016 13:07
    URI: http://eprints.bbk.ac.uk/id/eprint/12299

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