Abstract
The structure and some physical properties of malayaite CaSnOSiO4 have been studied by the precision X-ray diffraction, Mössbauer spectroscopy, and computer simulation of the structure. The unit-cell parameters a = 7.152(2) Å, b = 8.888(2) Å, c = 6.667(2) Å, β = 113.37(2)°, V = 389.0(3) Å3, and μr = 0.68 are refined on a synthetic impurity-free sample. The distribution of the deformation electron density is analyzed in the basic fragments of the crystal structure forming an anionic framework. The constructed potentials of pair and three-particle interaction reproduced quite well the elastic, dielectric, and energy characteristics and allowed us to predict their numerical values, which are in good agreement with the limited available experimental data.
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Translated from Kristallografiya, Vol. 47, No. 5, 2002, pp. 825–833.
Original Russian Text Copyright © 2002 by Eremin, Urusov, Rusakov, Yakubovich.
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Eremin, N.N., Urusov, V.S., Rusakov, V.S. et al. Precision X-ray diffraction and Mössbauer studies and computer simulation of the structure and properties of malayaite CaSnOSiO4 . Crystallogr. Rep. 47, 759–767 (2002). https://doi.org/10.1134/1.1509390
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DOI: https://doi.org/10.1134/1.1509390