Materials Data on Zn2AsO5 by Materials Project

Abstract

Zn2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to three Zn atoms.