Materials Data on CsSi2BO6 by Materials Project

Abstract

CsBSi2O6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.53 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All B–O bond lengths are 1.48 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Si4+ atoms.