Materials Data on Li2BH6N by Materials Project

Abstract

Li2BH4NH2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to one N3- and seven H+0.67+ atoms. The Li–N bond length is 2.14 Å. There are a spread of Li–H bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent N3- and one H+0.67+ atom. There are a spread of Li–N bond distances ranging from 2.06–2.18 Å. The Li–H bond length is 2.19 Å. B3- is bonded in a tetrahedral geometry to four H+0.67+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom.