Structure reinvestigation by neutron diffraction of deuterated Magnesium fluosilicate (cas 16949-65-8); influence of the metal cation

Add time:08/04/2019    Source:sciencedirect.com

The crystal structure of deuterated magnesium fluosilicate hexahydrate at 313 K has been refined using neutron diffraction (F(000) = 40.38, Dx = 1.85g cm−3, μ = 0.30 cm−1 (evaluated), space groupP3¯ (147), trigonal, Z = 3, a = 9.556 (15)Å,c = 9.738 (19)Å,V = 770 (4)Å3). A finalR-factor of 0.117 was obtained with 646 observed structure factors. The structure of the high-temperature phase first determined by X-ray diffraction is confirmed: it presents an arrangement of domains of different octahedra orientations with equal volume parts. With decreasing temperature, MgSiF6 · 6D2O undergoes a structural phase transition with an hysteresis of about 1.5 K. A comparison of the structure analysis of all M-fluosilicates indicates that the nature of theM2+ cation drives the deformation of the (M(H2O)6)2+ octahedra and the choice of the space group symmetry.

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