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Title: Materials Data on Li6CrN4 by Materials Project

Abstract

Li6CrN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.25 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.09 Å) Li–N bond lengths. Cr6+ is bonded to four equivalent N3- atoms to form CrN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Cr–N bond lengths are 1.77 Å. N3- is bonded in a 7-coordinate geometry to six Li1+ and one Cr6+ atom.

Publication Date:
Other Number(s):
mp-1029498
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; Li6CrN4; Cr-Li-N
OSTI Identifier:
1743898
DOI:
https://doi.org/10.17188/1743898

Citation Formats

The Materials Project. Materials Data on Li6CrN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743898.
The Materials Project. Materials Data on Li6CrN4 by Materials Project. United States. doi:https://doi.org/10.17188/1743898
The Materials Project. 2020. "Materials Data on Li6CrN4 by Materials Project". United States. doi:https://doi.org/10.17188/1743898. https://www.osti.gov/servlets/purl/1743898. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1743898,
title = {Materials Data on Li6CrN4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6CrN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.25 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.09 Å) Li–N bond lengths. Cr6+ is bonded to four equivalent N3- atoms to form CrN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Cr–N bond lengths are 1.77 Å. N3- is bonded in a 7-coordinate geometry to six Li1+ and one Cr6+ atom.},
doi = {10.17188/1743898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}