Materials Data on CsBeAsO4 by Materials Project

Abstract

CsBeAsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.51 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.66 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Be2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Be2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Be2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Be2+, and one As5+ atom.