Materials Data on LiBeAsO5 by Materials Project

Abstract

LiBeAsO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with three equivalent AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There is one shorter (1.70 Å) and three longer (1.72 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Be and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Be, and one As atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Li atom.