Materials Data on CsBe2BO3F2 by Materials Project

Abstract

CsBe2BO3F2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent BeO3F tetrahedra and edges with six equivalent CsF6 octahedra. All Cs–F bond lengths are 3.03 Å. Be2+ is bonded to three equivalent O2- and one F1- atom to form BeO3F tetrahedra that share corners with three equivalent CsF6 octahedra and corners with three equivalent BeO3F tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Be–O bond lengths are 1.65 Å. The Be–F bond length is 1.56 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Be2+ atom.