Materials Data on CaBePO5 by Materials Project

Abstract

CaBePO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.73 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, one Be, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Be atom.