Materials Data on Ca2B5ClO10 by Materials Project

Abstract

Ca2B5O10Cl crystallizes in the triclinic P1 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 seven O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.39–2.83 Å. The Ca–Cl bond length is 3.23 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. There are five 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 1.46–1.50 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 1.44–1.54 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 1.45–1.51 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth 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 1.37–1.39 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Cl atom. The O–Cl bond length is 1.68 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. Cl is bonded in a distorted single-bond geometry to one Ca and one O atom.