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Journal of Structural Chemistry

2015 year, number 1

FEATURES OF ANIONIC ISOMORPHISM IN FLUORIDE BORATES

S. V. Rashchenko1,2, V. V. Bakakin3, S. G. Kozlova2,3,4, T. B. Bekker1,2, P. P. Fedorov5
1Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk State Research University, Novosibirsk, Russia
3Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
4Belgorod State Technological University, Belgorod, Russia
5Prokhorov Institute of General Physics, Russian Academy of Sciences, Moscow, Russia
Keywords: анионный изоморфизм, ортобораты, фтор, anionic isomorphism, orthoborates, fluorine

Abstract

In the work the structures of fluoride borates demonstrating the substitution with the stoichiometry (BO 3) 3- ↔ 3F - are analyzed and the specific role of tetrahedral anionic [X 4] 4- groups is revealed in this substitution. The possibility of the F-F interaction in [F 4] 4- groups uncharacteristic of ionic crystals is confirmed by ab initio quantum chemical simulation of the crystal structure of Ba 4- xSr 3+ x(BO 3) 4- yF 2+3 y.

DOI: 10.1134/S0022476615010126