Materials Data on LiBH7N by Materials Project
Li(NH3)BH4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Li(NH3)BH4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and four H+0.71+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.03–2.11 Å. B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+ and three H+0.71+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1676715
- Report Number(s):
- mp-1203555
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Li2MgB4(H17N3)2 by Materials Project
Materials Data on Li2B3H14N by Materials Project