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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.40–2.75 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 10-coordinate geometry to two equivalent Li and eight B atoms. There are a spread of B–B bond distances ranging from 1.79–2.01 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Li and six B atoms. There are two shorter (1.86 Å) and two longer (2.22 Å) B–B bond lengths. In the third B site, B is bonded in a 7-coordinate geometry to one Li and nine B atoms. There are a spread of B–B bond distances ranging from 1.81–2.32 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to twelve equivalent B atoms. All Li–B bond lengths are 2.52 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There is six shorter (1.84 Å) and one longer (1.90 Å) B–B bond length. In the second B site, B is bonded in a tetrahedral geometry to four equivalent B atoms. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. All B–B bond lengths are 1.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to twenty B atoms. There are four shorter (2.37 Å) and sixteen longer (2.61 Å) Li–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There is two shorter (1.79 Å) and four longer (1.82 Å) B–B bond length. 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 1.79–1.96 Å. In the third B site, B is bonded in a 2-coordinate geometry to two equivalent Li and eight B atoms. There are a spread of B–B bond distances ranging from 1.79–2.26 Å. In the fourth B site, B is bonded in a distorted hexagonal bipyramidal geometry to eight B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to twelve equivalent B atoms to form distorted LiB12 cuboctahedra that share corners with twelve equivalent LiB12 cuboctahedra and faces with four equivalent BB10 tetrahedra. All Li–B bond lengths are 2.49 Å. There are three inequivalent B sites. In the first 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 1.77–2.04 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Li and seven B atoms. There are four shorter (1.94 Å) and one longer (2.11 Å) B–B bond lengths. In the third B site, B is bonded to ten B atoms to form distorted BB10 tetrahedra that share faces with four equivalent LiB12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

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.

36 MATERIALS SCIENCE↗