Materials Data on LiB6H21N5 by Materials Project

Abstract

Li(NH3)4(BH)6NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, twenty-four boranediylradical molecules, and four Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N+2.80- atoms. There are a spread of Li–N bond distances ranging from 2.12–2.16 Å. There are four inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H+0.90+ sites. In the first H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the second H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the third H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the fourth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the fifth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the sixth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the seventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the eighth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the ninth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the tenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the eleventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the twelfth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom.