Materials Data on CaAsO7 by Materials Project

Abstract

CaAsO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.77 Å. As is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–2.06 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one As, and one O atom.