Materials Data on BeAsO5 by Materials Project

Abstract

BeAsO5 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two BeAsO5 sheets oriented in the (0, 0, 1) direction. 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 1.60–1.64 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 1.70–1.73 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Be atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Be and one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Be and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Be and one As atom.