Materials Data on B8O by Materials Project

Abstract

B8O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are fourteen inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to three B and one O atom. There is two shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.48 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.69 Å) and four longer (1.77 Å) B–B bond length. 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 1.69–1.83 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 1.69–1.83 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is two shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. In the sixth B site, B is bonded in a single-bond geometry to four B and one O atom. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. The B–O bond length is 1.48 Å. In the seventh 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 1.69–1.83 Å. In the eighth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–B bond length is 1.78 Å. The B–O bond length is 1.48 Å. In the ninth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.48 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to seven B atoms. Both B–B bond lengths are 2.31 Å. In the eleventh 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 1.76–1.83 Å. In the twelfth B site, B is bonded in a single-bond geometry to four B and one O atom. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. The B–O bond length is 1.48 Å. In the thirteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.69 Å) and one longer (1.83 Å) B–B bond length. In the fourteenth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are two 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.