Materials Data on LiB11 by Materials Project

Abstract

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.