Materials Data on CaPO4 by Materials Project

Abstract

CaPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.88 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom.