Materials Data on CsBrF by Materials Project

Abstract

CsBrF crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to four equivalent Br and five equivalent F atoms to form distorted CsBr4F5 square pyramids that share corners with four equivalent FCs5Br octahedra, edges with eight equivalent CsBr4F5 square pyramids, and faces with four equivalent CsBr4F5 square pyramids. The corner-sharing octahedral tilt angles are 125°. All Cs–Br bond lengths are 3.81 Å. There are one shorter (2.97 Å) and four longer (3.12 Å) Cs–F bond lengths. Br is bonded in a 1-coordinate geometry to four equivalent Cs, one Br, and one F atom. The Br–Br bond length is 2.41 Å. The Br–F bond length is 2.49 Å. F is bonded to five equivalent Cs and one Br atom to form FCs5Br octahedra that share corners with four equivalent FCs5Br octahedra, corners with four equivalent CsBr4F5 square pyramids, and edges with eight equivalent FCs5Br octahedra. The corner-sharing octahedral tilt angles are 10°.