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Title: Materials Data on Li7NiN4 by Materials Project

Abstract

Li7NiN4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with two equivalent NiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.16 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with two NiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.20 Å. In the third Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with four NiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.20 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form distorted LiN4 tetrahedra that sharemore » corners with sixteen LiN4 tetrahedra, edges with two equivalent NiN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form LiN4 tetrahedra that share corners with four equivalent NiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.14 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four equivalent N+2.50- atoms to form NiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Ni–N bond lengths are 1.87 Å. In the second Ni3+ site, Ni3+ is bonded to four equivalent N+2.50- atoms to form NiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Ni–N bond lengths are 1.89 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Ni3+ atom. In the second N+2.50- site, N+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Ni3+ atom.« less

Publication Date:
Other Number(s):
mp-568989
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; Li7NiN4; Li-N-Ni
OSTI Identifier:
1274859
DOI:
10.17188/1274859

Citation Formats

The Materials Project. Materials Data on Li7NiN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274859.
The Materials Project. Materials Data on Li7NiN4 by Materials Project. United States. doi:10.17188/1274859.
The Materials Project. 2020. "Materials Data on Li7NiN4 by Materials Project". United States. doi:10.17188/1274859. https://www.osti.gov/servlets/purl/1274859. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274859,
title = {Materials Data on Li7NiN4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7NiN4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with two equivalent NiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.16 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with two NiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.20 Å. In the third Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with four NiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.20 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent NiN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form LiN4 tetrahedra that share corners with four equivalent NiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.14 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four equivalent N+2.50- atoms to form NiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Ni–N bond lengths are 1.87 Å. In the second Ni3+ site, Ni3+ is bonded to four equivalent N+2.50- atoms to form NiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Ni–N bond lengths are 1.89 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Ni3+ atom. In the second N+2.50- site, N+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Ni3+ atom.},
doi = {10.17188/1274859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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