Materials Data on Li4NCl by Materials Project
Abstract
Li4NCl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.94 Å. All Li–Cl bond lengths are 2.53 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent ClLi6 octahedra and edges with six equivalent NLi8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent NLi8 hexagonal bipyramids and edges with six equivalent ClLi6 octahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-29149
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li4NCl; Cl-Li-N
- OSTI Identifier:
- 1203278
- DOI:
- https://doi.org/10.17188/1203278
Citation Formats
The Materials Project. Materials Data on Li4NCl by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203278.
The Materials Project. Materials Data on Li4NCl by Materials Project. United States. doi:https://doi.org/10.17188/1203278
The Materials Project. 2020.
"Materials Data on Li4NCl by Materials Project". United States. doi:https://doi.org/10.17188/1203278. https://www.osti.gov/servlets/purl/1203278. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1203278,
title = {Materials Data on Li4NCl by Materials Project},
author = {The Materials Project},
abstractNote = {Li4NCl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.94 Å. All Li–Cl bond lengths are 2.53 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent ClLi6 octahedra and edges with six equivalent NLi8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent NLi8 hexagonal bipyramids and edges with six equivalent ClLi6 octahedra.},
doi = {10.17188/1203278},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}