Materials Data on LiB2H11N2 by Materials Project

Abstract

LiB2N2H11 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiB2N2H11 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.05 Å. There are a spread of Li–H bond distances ranging from 1.99–2.25 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. All B–H bond lengths are 1.22 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is one shorter (1.24 Å) and two longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the ninth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.