Materials Data on CeB5BrO11 by Materials Project

Abstract

CeB5O11Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nine O and one Br atom. There are a spread of Ce–O bond distances ranging from 2.16–2.71 Å. The Ce–Br bond length is 3.12 Å. There are five 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 1.35–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. 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 1.44–1.51 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth 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 1.45–1.52 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Ce atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a single-bond geometry to one Ce atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. Br is bonded in a single-bond geometry to one Ce atom.