Materials Data on SrB8O15 by Materials Project

Abstract

SrB8O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.78 Å. There are eight 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 1.34–1.41 Å. In the second 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. 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 1.46–1.54 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 to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the sixth 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 1.45–1.54 Å. In the seventh 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 1.35–1.41 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms.