Materials Data on CaPBrO8 by Materials Project

Abstract

CaPO8Br crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two CaPO8 sheets oriented in the (1, 0, 0) direction. In each CaPO8 sheet, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one 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 bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.