Materials Data on CaP2HO8 by Materials Project

Abstract

CaP2HO8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaP2HO8 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.75 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. H is bonded in a single-bond geometry to one Ca atom. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. 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 distorted single-bond geometry to one Ca and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom.