Materials Data on CsPO4 by Materials Project

Abstract

CsPO4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of four CsPO4 sheets oriented in the (0, 1, 0) direction. Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.56 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one P atom.