Materials Data on Ca(BO4)2 by Materials Project

Abstract

Ca(BO4)2 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. 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 B atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom.