Materials Data on Li2B3H14N by Materials Project
Li2B3NH14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H+0.71+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.32 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H+0.71+ atoms. The B–N bond length is 1.59 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H+0.71+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eight inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to two equivalent 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. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- 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:
- 1666537
- Report Number(s):
- mp-1204484
- Country of Publication:
- United States
- Language:
- English
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