Materials Data on CaBeAsO5 by Materials Project

Abstract

CaBeAsO5 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 2.42–2.72 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.74 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 As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one As atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, one Be, and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Be atom.