Materials Data on CsBePO4 by Materials Project

Abstract

CsBePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.34 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Be2+, and one P5+ atom.