Materials Data on B8O by Materials Project

Abstract

B8O crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.67–1.83 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.79 Å) and two longer (1.84 Å) B–B bond length. In the eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is two shorter (1.77 Å) and one longer (1.82 Å) B–B bond length. In the ninth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.77–2.33 Å. In the tenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. In the eleventh B site, B is bonded in a 7-coordinate geometry to seven B atoms. Both B–B bond lengths are 1.79 Å. In the twelfth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.50 Å. In the thirteenth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.47 Å. In the fourteenth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.48 Å. In the fifteenth B site, B is bonded in a single-bond geometry to five B and one O atom. The B–O bond length is 1.45 Å. In the sixteenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. There are three 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 trigonal planar geometry to three B atoms. In the third O site, O is bonded in a trigonal planar geometry to three B atoms.