Materials Data on Li(BH)6 by Materials Project

Abstract

Li(BH)4(BH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and four Li(BH)4 clusters. In each Li(BH)4 cluster, Li is bonded in a 5-coordinate geometry to four H atoms. There are a spread of Li–H bond distances ranging from 1.94–2.26 Å. There are four inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 120 degrees geometry to one Li and one B atom. In the second H site, H is bonded in a distorted L-shaped geometry to one Li and one B atom. In the third H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the fourth H site, H is bonded in a water-like geometry to one Li and one B atom.