Materials Data on LiAlB14 by Materials Project

Abstract

AlLiB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.43–2.79 Å. Al is bonded to twelve B atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.08–2.43 Å. There are five 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 are a spread of B–B bond distances ranging from 1.75–1.86 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Li, two equivalent Al, and four B atoms. There are a spread of B–B bond distances ranging from 1.75–2.08 Å. In the third B site, B is bonded in a 8-coordinate geometry to one Li, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the fourth B site, B is bonded in a 8-coordinate geometry to two equivalent Al and six B atoms. The B–B bond length is 1.84 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to one Li and six B atoms. The B–B bond length is 1.73 Å.