Materials Data on Ba2B5O11 by Materials Project

Abstract

Ba2B5O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.14 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.24 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 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 1.37–1.39 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 1.46–1.50 Å. In the fourth 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 1.45–1.53 Å. 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 1.45–1.48 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ba atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ba and two B atoms. In the seventh O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms.