Abstract
A universal model of the interatomic coupling potentials for structural simulation of borates is developed for correct reproduction and prediction of crystal structures of borates containing BO3 triangles and BO4 tetrahedra. The model is tested on three compounds: CaB2O4, SrB4O7, and CaB6O10. It is concluded that the model can be used in structural simulation and prediction of physical properties of borates containing more complex boron-oxygen radicals.
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