Materials Data on CsBrF6 by Materials Project

Abstract

CsBrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent BrF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent BrF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are six shorter (3.20 Å) and six longer (3.36 Å) Cs–F bond lengths. Br5+ is bonded to six equivalent F1- atoms to form BrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Br–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Br5+ atom.