Materials Data on CaP(H2O3)2 by Materials Project

Abstract

CaP(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaP(H2O3)2 sheets oriented in the (0, 1, 0) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.67 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom.