Materials Data on Ca(BO5)2 by Materials Project

Abstract

Ca(BO4)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four oxygen molecules and two Ca(BO4)2 sheets oriented in the (1, 0, 0) direction. In each Ca(BO4)2 sheet, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.80 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom.