Materials Data on B36O5 by Materials Project

Abstract

B36O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirty-six inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to three B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. The B–O bond length is 1.50 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 1.69–1.81 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 1.70–1.79 Å. In the fourth 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 1.78–2.31 Å. In the fifth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.81 Å. The B–O bond length is 1.48 Å. In the sixth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.81 Å. The B–O bond length is 1.47 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 1.70–1.81 Å. In the eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.68 Å) and one longer (1.79 Å) B–B bond length. In the ninth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. 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. There are a spread of B–B bond distances ranging from 1.77–2.31 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 1.70–1.81 Å. In the twelfth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. 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 (1.77 Å) and one longer (1.80 Å) B–B bond length. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.70 Å) and one longer (1.80 Å) B–B bond length. In the fifteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and two longer (1.80 Å) B–B bond length. In the sixteenth 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 1.78–1.81 Å. In the seventeenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.82 Å. The B–O bond length is 1.49 Å. In the eighteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.70 Å. In the nineteenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.80 Å. The B–O bond length is 1.49 Å. In the twentieth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. The B–O bond length is 1.48 Å. In the twenty-first B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.80 Å. In the twenty-second B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.77 Å. The B–O bond length is 1.49 Å. In the twenty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) B–B bond length. In the twenty-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 1.68–1.83 Å. In the twenty-fifth 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 twenty-sixth 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 (1.80 Å) B–B bond length. The B–O bond length is 1.48 Å. In the twenty-seventh 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 twenty-eighth 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 twenty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.77 Å. In the thirtieth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.77 Å. In the thirty-first B site, B is bonded in a single-bond geometry to four B and one O atom. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. The B–O bond length is 1.48 Å. In the thirty-second B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.80 Å. The B–O bond length is 1.50 Å. In the thirty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. In the thirty-fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.84 Å) B–B bond length. In the thirty-fifth B site, B is bonded in a 7-coordinate geometry to seven B atoms. The B–B bond length is 1.84 Å. In the thirty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.69 Å. There are five 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. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three B atoms.