Materials Data on Li6Br3N by Materials Project
Li6NBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.98 Å. There are one shorter (2.71 Å) and two longer (2.72 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are a spread of Li–Br bond distances ranging from 2.56–3.03 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are one shorter (2.74 Å) and two longer (2.84 Å) Li–Br bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are two shorter (2.70 Å) and one longer (2.79 Å) Li–Br bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are two shorter (2.79 Å) and one longer (2.96 Å) Li–Br bond lengths. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second Br1- site, Br1- is bonded to six Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1283127
- Report Number(s):
- mp-676650
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Li6Br3N by Materials Project
Materials Data on Li6Br3N by Materials Project