Materials Data on Ca(BO4)3 by Materials Project

Abstract

Ca(BO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Ca(BO4)3 clusters. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.99 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.29–1.55 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third O site, O is bonded in a linear geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom.