Materials Data on Cs2(B2O3)9 by Materials Project

Abstract

Cs2(B2O3)9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.61 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.61 Å. There are eighteen inequivalent B sites. In the first B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. 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 1.36–1.39 Å. In the third 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 1.36–1.40 Å. In the fourth 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 1.34–1.40 Å. 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 1.33–1.41 Å. In the sixth 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 1.33–1.43 Å. In the seventh B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the eighth 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 1.36–1.39 Å. In the ninth 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 1.33–1.41 Å. In the tenth 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 1.33–1.43 Å. In the eleventh 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 1.36–1.40 Å. In the twelfth 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 1.34–1.40 Å. In the thirteenth B site, B is bonded in a tetrahedral geometry to four O atoms. All B–O bond lengths are 1.48 Å. In the fourteenth B site, B is bonded in a tetrahedral geometry to four O atoms. All B–O bond lengths are 1.49 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.39 Å) B–O bond length. In the sixteenth 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 1.35–1.40 Å. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the eighteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.39 Å) B–O bond length. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to 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 bent 120 degrees geometry to one Cs and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cs 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 bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Cs and two B atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Cs and two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and two B atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Cs and two B atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Cs and two B atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms.