A potential model for single crystals of the Li $_\mathsf{2}$ O-B $_\mathsf{2}$ O $_\mathsf{3}$ system based on non-equivalence of boron atoms

V. Maslyuk (), T. Bredow and H. Pfnür

The European Physical Journal B: Condensed Matter and Complex Systems, 2004, vol. 41, issue 3, 281-287

Abstract: Ab initio calculations allow to distinguish boron atoms in BO 3 and BO 4 complexes in lithium borates. On this basis an effective potential model for single crystals of Li 2 O-B 2 O 3 is suggested. Empirical parameters of the interaction potentials are optimized in order to reproduce the experimental data of lithium tetraborate. The optimized parameters are applied to calculations of the structures of the anhydrous borate single crystals Li 3 BO 3 , LiBO 2 , Li 2 B 4 O 7 , Li 3 B 7 O 12 and LiB 3 O 5 . The range of applicability of the potential model is increased by introducing a dependence of the effective oxygen charges on the Li content. In this way good agreement with experimental data is obtained for calculated structural and elastic properties. Copyright Springer-Verlag Berlin/Heidelberg 2004

Date: 2004
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DOI: 10.1140/epjb/e2004-00318-3

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