Materials Data on CsBeF3 by Materials Project

Abstract

CsBeF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent BeF6 octahedra. All Cs–F bond lengths are 2.85 Å. Be2+ is bonded to six equivalent F1- atoms to form BeF6 octahedra that share corners with six equivalent BeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–F bond lengths are 2.02 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Be2+ atoms.