Materials Data on Li(BH)5 by Materials Project

Abstract

Li(BH)5 crystallizes in the hexagonal P6_422 space group. The structure is one-dimensional and consists of three Li(BH)5 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 2.05–2.25 Å. There are three inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted T-shaped geometry to two equivalent Li and one B atom. In the second H site, H is bonded in a water-like geometry to one Li and one B atom. In the third H site, H is bonded in a water-like geometry to one Li and one B atom.