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 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.