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Title: Materials Data on Li9CrN5 by Materials Project

Abstract

Li9CrN5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three equivalent CrN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.96–2.34 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.96–2.18 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra, corners withmore » twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with fourteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.97–2.19 Å. In the ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.20 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.81 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 8-coordinate geometry to seven Li1+ and one Cr6+ atom. In the fifth N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom.« less

Publication Date:
Other Number(s):
mp-675918
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li9CrN5; Cr-Li-N
OSTI Identifier:
1282883
DOI:
https://doi.org/10.17188/1282883

Citation Formats

The Materials Project. Materials Data on Li9CrN5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282883.
The Materials Project. Materials Data on Li9CrN5 by Materials Project. United States. doi:https://doi.org/10.17188/1282883
The Materials Project. 2020. "Materials Data on Li9CrN5 by Materials Project". United States. doi:https://doi.org/10.17188/1282883. https://www.osti.gov/servlets/purl/1282883. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282883,
title = {Materials Data on Li9CrN5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li9CrN5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three equivalent CrN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.96–2.34 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.96–2.18 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with fourteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.97–2.19 Å. In the ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.20 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.81 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 8-coordinate geometry to seven Li1+ and one Cr6+ atom. In the fifth N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom.},
doi = {10.17188/1282883},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}