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Title: Materials Data on Li5NCl2 by Materials Project

Abstract

Li5NCl2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent N3- and two Cl1- atoms to form a mixture of distorted corner and edge-sharing LiN2Cl2 tetrahedra. Both Li–N bond lengths are 2.14 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to one N3- and three Cl1- atoms to form a mixture of corner and edge-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.08 Å. There are one shorter (2.33 Å) and two longer (2.47 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing LiN2Cl2 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. Both Li–Cl bond lengths are 2.51 Å. In the fourth Li1+ site, Li1+ is bonded to one N3- and three Cl1- atoms to form a mixture of corner and edge-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.09 Å. There are one shorter (2.33 Å) andmore » two longer (2.44 Å) Li–Cl bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. Both Li–N bond lengths are 2.12 Å. There are one shorter (2.45 Å) and one longer (2.58 Å) Li–Cl bond lengths. N3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Li1+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1207371
Report Number(s):
mp-37498
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Li5NCl2; Cl-Li-N

Citation Formats

The Materials Project. Materials Data on Li5NCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207371.
The Materials Project. Materials Data on Li5NCl2 by Materials Project. United States. https://doi.org/10.17188/1207371
The Materials Project. 2020. "Materials Data on Li5NCl2 by Materials Project". United States. https://doi.org/10.17188/1207371. https://www.osti.gov/servlets/purl/1207371.
@article{osti_1207371,
title = {Materials Data on Li5NCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5NCl2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent N3- and two Cl1- atoms to form a mixture of distorted corner and edge-sharing LiN2Cl2 tetrahedra. Both Li–N bond lengths are 2.14 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to one N3- and three Cl1- atoms to form a mixture of corner and edge-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.08 Å. There are one shorter (2.33 Å) and two longer (2.47 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing LiN2Cl2 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. Both Li–Cl bond lengths are 2.51 Å. In the fourth Li1+ site, Li1+ is bonded to one N3- and three Cl1- atoms to form a mixture of corner and edge-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.09 Å. There are one shorter (2.33 Å) and two longer (2.44 Å) Li–Cl bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. Both Li–N bond lengths are 2.12 Å. There are one shorter (2.45 Å) and one longer (2.58 Å) Li–Cl bond lengths. N3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Li1+ atoms.},
doi = {10.17188/1207371},
url = {https://www.osti.gov/biblio/1207371}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}