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Fortes AD, Alfè D, Hernández ER, et al. Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015;71:313-27doi: 10.1107/S2052520615006824.
Fortes, A. D., Alfè, D., Hernández, E. R., & 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, 71313-27. https://doi.org/10.1107/S2052520615006824
Fortes, A Dominic, et al. "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 vol. 71 (2015): 313-27. doi: https://doi.org/10.1107/S2052520615006824
Fortes AD, Alfè D, Hernández ER, Gutmann MJ. Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Jun;71:313-27. doi: 10.1107/S2052520615006824. Epub 2015 May 26. PMID: 26027007; PMCID: PMC4450603.
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Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Jun;71:313-27. doi: 10.1107/S2052520615006824. Epub 2015 May 26.

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

A Dominic Fortes, Dario Alfè, Eduardo R Hernández, Matthias J Gutmann

Affiliations

  1. Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, England.
  2. Department of Earth and Planetary Sciences, Birkbeck, University of London, Malet Street, London WC1E 7HX, England.
  3. Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC), Campus de Cantoblanco, 28049 Madrid, Spain.
  4. ISIS Facility, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0QX, England.

PMID: 26027007 PMCID: PMC4450603 DOI: 10.1107/S2052520615006824

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, β = 109.57 (2)°, and V = 1236.1 (6) Å(3) [ρ(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.

Keywords: dodecamer; magnesium selenate enneahydrate; neutron diffraction

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