Materials Data on Li6Br3N by Materials Project
Li6NBr3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to one N3- and five Br1- atoms. The Li–N bond length is 1.92 Å. There are one shorter (2.60 Å) and four longer (3.22 Å) Li–Br bond lengths. N3- is bonded to six equivalent Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra and faces with eight equivalent BrLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to twelve equivalent Li1+ atoms to form BrLi12 cuboctahedra that share corners with twelve equivalent BrLi12 cuboctahedra, faces with six equivalent BrLi12 cuboctahedra, faces with four equivalent NLi6 octahedra, and faces with four equivalent BrLi6 octahedra. In the second Br1- site, Br1- is bonded to six equivalent Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra and faces with eight equivalent BrLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1201725
- Report Number(s):
- mp-27508
- 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