Materials Data on Li4BH10N3 by Materials Project

Abstract

Li4BN3H10 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and four H+0.80+ atoms. Both Li–N bond lengths are 2.12 Å. There are two shorter (2.03 Å) and two longer (2.19 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.11 Å) and two longer (2.18 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.80+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.