Materials Data on Li6NCl3 by Materials Project
Abstract
Li6NCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.11–2.25 Å. In the second Li1+ site, Li1+ is bonded to one N3- and three equivalent Cl1- atoms to form distorted corner-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.07 Å. There are a spread of Li–Cl bond distances ranging from 2.19–2.66 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Cl bond distances ranging from 2.41–3.07 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.18–2.64 Å. In the fifth Li1+ site, Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.20–2.67 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-34038
- 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; Li6NCl3; Cl-Li-N
- OSTI Identifier:
- 1206704
- DOI:
- https://doi.org/10.17188/1206704
Citation Formats
The Materials Project. Materials Data on Li6NCl3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206704.
The Materials Project. Materials Data on Li6NCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1206704
The Materials Project. 2020.
"Materials Data on Li6NCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1206704. https://www.osti.gov/servlets/purl/1206704. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1206704,
title = {Materials Data on Li6NCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6NCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.11–2.25 Å. In the second Li1+ site, Li1+ is bonded to one N3- and three equivalent Cl1- atoms to form distorted corner-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.07 Å. There are a spread of Li–Cl bond distances ranging from 2.19–2.66 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Cl bond distances ranging from 2.41–3.07 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.18–2.64 Å. In the fifth Li1+ site, Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.20–2.67 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.13–2.20 Å. N3- is bonded to eight Li1+ atoms to form distorted edge-sharing NLi8 hexagonal bipyramids. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second Cl1- site, Cl1- is bonded to four Li1+ atoms to form corner-sharing ClLi4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Li1+ atoms.},
doi = {10.17188/1206704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}