Materials Data on CaAsO6 by Materials Project

Abstract

CaAsO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.69–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one As, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one As atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one As atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Ca and one As atom.