Abstract
Total, difference, and deformation electron densities are calculated from the first principles using the density functional theory and the sublattice method for LiBX (B = Mg, Ca, Zn; X = N, P, As) crystals with the sphalerite structure. The nature and formation features of the chemical bonding caused by a change in the chemical composition are revealed. A weak bond between Li+ ions with X anions enables their displacements in the space between crystal-forming tetrahedral (BX)– groups. It is found that Ca–X bonds are mainly ionic and in a series of crystals the ionic covalent Li–B bond is traced.
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Original Russian Text © 2015 Yu. M. Basalaev, M. V. Starodubtseva.
Translated from Zhurnal Strukturnoi Khimii, Vol. 56, No. 6, pp. 1088–1094, November–December, 2015.
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Basalaev, Y.M., Starodubtseva, M.V. Features of the valence electron charge distribution in LiBIIXV crystals. J Struct Chem 56, 1036–1042 (2015). https://doi.org/10.1134/S0022476615060025
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DOI: https://doi.org/10.1134/S0022476615060025