Materials Data on Ca(BO5)2 by Materials Project

Abstract

Ca(BO5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ca(BO5)2 sheets oriented in the (1, 0, 0) direction. Ca is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.06 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.43 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a bent 150 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 distorted single-bond geometry to one Ca and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom.