Materials Data on CsBeF3 by Materials Project

Abstract

CsBeF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.49 Å. Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.53–1.62 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Be2+ atom.