Materials Data on LiB11 by Materials Project

Abstract

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.