Materials Data on Li2B2H9N by Materials Project

Abstract

Li2B2NH9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one N3- and five H+0.78+ atoms. The Li–N bond length is 2.01 Å. There are a spread of Li–H bond distances ranging from 1.96–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H+0.78+ atoms. There are a spread of Li–H bond distances ranging from 1.99–2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H+0.78+ atoms. The B–N bond length is 1.54 Å. There is two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.78+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H+0.78+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the third H+0.78+ site, H+0.78+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom.