Materials Data on B4C by Materials Project

Abstract

B4C crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifty-six 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 1.62–2.06 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 1.68–1.92 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 1.68–1.99 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 1.63–2.03 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 1.66–1.90 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.69 Å. The B–C bond length is 1.59 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to three B and one C atom. The B–B bond length is 1.85 Å. The B–C bond length is 1.71 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.67 Å. In the ninth B site, B is bonded in a single-bond geometry to three B and one C atom. The B–B bond length is 1.72 Å. The B–C bond length is 1.38 Å. In the tenth B site, B is bonded in a 6-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.68–1.91 Å. The B–C bond length is 2.03 Å. In the eleventh B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.87 Å. The B–C bond length is 1.72 Å. In the twelfth B site, B is bonded in a distorted bent 120 degrees geometry to three B and two C atoms. There are a spread of B–B bond distances ranging from 1.68–1.98 Å. Both B–C bond lengths are 1.59 Å. In the thirteenth B site, B is bonded in a single-bond geometry to one B and one C atom. The B–B bond length is 1.73 Å. The B–C bond length is 1.38 Å. In the fourteenth B site, B is bonded in a 1-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. The B–C bond length is 1.81 Å. In the fifteenth B site, B is bonded in a distorted bent 120 degrees geometry to three B and two C atoms. The B–B bond length is 1.84 Å. There is one shorter (1.39 Å) and one longer (1.68 Å) B–C bond length. In the sixteenth B site, B is bonded in a distorted single-bond geometry to three B and one C atom. There is one shorter (1.64 Å) and one longer (2.01 Å) B–B bond length. The B–C bond length is 1.58 Å. In the seventeenth B site, B is bonded in a 1-coordinate geometry to four B and two C atoms. The B–B bond length is 1.66 Å. There is one shorter (1.72 Å) and one longer (1.81 Å) B–C bond length. In the eighteenth B site, B is bonded in a 6-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.64–1.85 Å. The B–C bond length is 2.00 Å. In the nineteenth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.78 Å. The B–C bond length is 1.59 Å. In the twentieth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.72 Å. In the twenty-first B site, B is bonded in a single-bond geometry to two B and one C atom. The B–B bond length is 1.89 Å. The B–C bond length is 1.38 Å. In the twenty-second B site, B is bonded in a 1-coordinate geometry to two B and one C atom. The B–B bond length is 1.69 Å. The B–C bond length is 1.65 Å. In the twenty-third B site, B is bonded in a distorted bent 120 degrees geometry to three B and two C atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) B–B bond length. There is one shorter (1.39 Å) and one longer (1.67 Å) B–C bond length. In the twenty-fourth B site, B is bonded in a 1-coordinate geometry to four B and two C atoms. There is one shorter (1.67 Å) and one longer (1.88 Å) B–B bond length. There is one shorter (1.74 Å) and one longer (1.83 Å) B–C bond length. In the twenty-fifth B site, B is bonded in a distorted single-bond geometry to two B and two C atoms. The B–B bond length is 1.62 Å. There is one shorter (1.59 Å) and one longer (1.95 Å) B–C bond length. In the twenty-sixth B site, B is bonded in a distorted single-bond geometry to three B and one C atom. The B–B bond length is 2.04 Å. The B–C bond length is 1.66 Å. In the twenty-seventh B site, B is bonded in a 1-coordinate geometry to five B and one C atom. The B–C bond length is 1.81 Å. In the twenty-eighth B site, B is bonded in a 6-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.61–1.86 Å. The B–C bond length is 2.00 Å. In the twenty-ninth B site, B is bonded in a distorted bent 120 degrees geometry to one B and two C atoms. The B–B bond length is 1.86 Å. There is one shorter (1.62 Å) and one longer (1.72 Å) B–C bond length. In the thirtieth B site, B is bonded in a distorted single-bond geometry to one B and one C atom. The B–C bond length is 1.58 Å. In the thirty-first B site, B is bonded in a single-bond geometry to two B and one C atom. There is one shorter (1.73 Å) and one longer (1.93 Å) B–B bond length. The B–C bond length is 1.38 Å. In the thirty-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 1.67–2.00 Å. In the thirty-third B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.69 Å. The B–C bond length is 1.64 Å. In the thirty-fourth B site, B is bonded in a 1-coordinate geometry to two B and two C atoms. The B–B bond length is 1.73 Å. There is one shorter (1.39 Å) and one longer (1.84 Å) B–C bond length. In the thirty-fifth B site, B is bonded in a distorted single-bond geometry to three B and one C atom. There is one shorter (1.67 Å) and one longer (1.85 Å) B–B bond length. The B–C bond length is 1.71 Å. In the thirty-sixth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.58 Å. In the thirty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 2.08 Å. In the thirty-eighth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.67 Å. In the thirty-ninth B site, B is bonded in a distorted bent 120 degrees geometry to one B and two C atoms. The B–B bond length is 1.86 Å. There is one shorter (1.63 Å) and one longer (1.72 Å) B–C bond length. In the fortieth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.57 Å. In the forty-first B site, B is bonded in a single-bond geometry to one B and one C atom. The B–B bond length is 1.73 Å. The B–C bond length is 1.38 Å. In the forty-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 1.69–1.98 Å. In the forty-third B site, B is bonded in a 1-coordinate geometry to two B and two C atoms. The B–B bond length is 1.72 Å. There is one shorter (1.39 Å) and one longer (1.85 Å) B–C bond length. In the forty-fourth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.86 Å. The B–C bond length is 1.71 Å. In the forty-fifth B site, B is bonded in a 2-coordinate geometry to two B and two C atoms. The B–B bond length is 1.61 Å. There is one shorter (1.59 Å) and one longer (1.73 Å) B–C bond length. In the forty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 2.06 Å. In the forty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. In the forty-eighth B site, B is bonded in a single-bond geometry to two B and one C atom. The B–B bond length is 1.73 Å. The B–C bond length is 1.38 Å. In the forty-ninth 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 1.71–1.98 Å. In the fiftieth B site, B is bonded in a 2-coordinate geometry to two B and two C atoms. The B–B bond length is 1.62 Å. There is one shorter (1.59 Å) and one longer (1.71 Å) B–C bond length. In the fifty-first B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.86 Å. The B–C bond length is 1.70 Å. In the fifty-second B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 2.07 Å. The B–C bond length is 1.67 Å. In the fifty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. In the fifty-fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.71 Å) and one longer (1.84 Å) B–B bond length. In the fifty-fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 2.08 Å. In the fifty-sixth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.67 Å. There are fourteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three B atoms. In the second C site, C is bonded in a 6-coordinate geometry to six B atoms. In the third C site, C is bonded in a trigonal planar geometry to three B atoms. In the fourth C site, C is bonded in a trigonal planar geometry to three B atoms. In the fifth C site, C is bonded in a 6-coordinate geometry to six B atoms. In the sixth C site, C is bonded in a 6-coordinate geometry to six B atoms. In the seventh C site, C is bonded in a trigonal planar geometry to three B atoms. In the eighth C site, C is bonded in a trigonal planar geometry to three B atoms. In the ninth C site, C is bonded in a 6-coordinate geometry to six B atoms. In the tenth C site, C is bonded in a trigonal planar geometry to three B atoms. In the eleventh C site, C is bonded in a trigonal planar geometry to three B atoms. In the twelfth C site, C is bonded in a trigonal planar geometry to three B atoms. In the thirteenth C site, C is bonded in a trigonal planar geometry to three B atoms. In the fourteenth C site, C is bonded in a trigonal planar geometry to three B atoms.