Materials Data on LiB11 by Materials Project

Abstract

LiB11 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li is bonded in a 9-coordinate geometry to nine B atoms. There are three shorter (2.42 Å) and six longer (2.44 Å) Li–B bond lengths. There are eleven inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Li and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.87 Å. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. All B–B bond lengths are 1.78 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to seven B atoms. Both B–B bond lengths are 1.84 Å. In the seventh B site, B is bonded in a 7-coordinate geometry to seven B atoms. There is one shorter (1.84 Å) and two longer (1.87 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. Both B–Li bond lengths are 2.44 Å. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. 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 1.77–1.99 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 1.77–1.87 Å. In the eleventh B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. Both B–Li bond lengths are 2.44 Å. There are a spread of B–B bond distances ranging from 1.74–1.99 Å.