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Title: Materials Data on Li7VN4 by Materials Project

Abstract

Li7VN4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two equivalent VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.15 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent VN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.12 Å) and three longer (2.15 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.20 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There ismore » one shorter (1.83 Å) and three longer (1.85 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one V5+ atom. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one V5+ atom.« less

Publication Date:
Other Number(s):
mp-4604
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; Li7VN4; Li-N-V
OSTI Identifier:
1208285
DOI:
https://doi.org/10.17188/1208285

Citation Formats

The Materials Project. Materials Data on Li7VN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208285.
The Materials Project. Materials Data on Li7VN4 by Materials Project. United States. doi:https://doi.org/10.17188/1208285
The Materials Project. 2020. "Materials Data on Li7VN4 by Materials Project". United States. doi:https://doi.org/10.17188/1208285. https://www.osti.gov/servlets/purl/1208285. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1208285,
title = {Materials Data on Li7VN4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7VN4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two equivalent VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.15 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent VN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.12 Å) and three longer (2.15 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.20 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.85 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one V5+ atom. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one V5+ atom.},
doi = {10.17188/1208285},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}