Materials Data on Ca(BO3)2 by Materials Project

Abstract

Ca(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.57 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.69 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.54 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B atom. 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 distorted single-bond geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom.