Materials Data on LiB3 by Materials Project
LiB3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to eight B atoms. All Li–B bond lengths are 2.36 Å. There are two inequivalent B sites. In the first B site, B is bonded to two equivalent Li and five B atoms to form a mixture of distorted corner, edge, and face-sharing BLi2B5 hexagonal pyramids. There are a spread of B–B bond distances ranging from 1.72–1.78 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Li and five B atoms. The B–B bond length is 1.71 Å.
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