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Title: Materials Data on Li7MnN4 by Materials Project

Abstract

Li7MnN4 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 equivalent N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent MnN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form LiN4 tetrahedra that share corners with four equivalent MnN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.14 Å. In the third Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with four MnN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (2.03 Å) and three longer (2.23 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent MnN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one MnN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shortermore » (2.09 Å) and two longer (2.17 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with two MnN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one MnN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.21 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four equivalent N+2.50- atoms to form MnN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Mn–N bond lengths are 1.82 Å. In the second Mn3+ site, Mn3+ is bonded to four equivalent N+2.50- atoms to form MnN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Mn–N bond lengths are 1.83 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the second N+2.50- site, N+2.50- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Mn3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5515
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; Li7MnN4; Li-Mn-N
OSTI Identifier:
1267497
DOI:
10.17188/1267497

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li7MnN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267497.
Persson, Kristin, & Project, Materials. Materials Data on Li7MnN4 by Materials Project. United States. doi:10.17188/1267497.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li7MnN4 by Materials Project". United States. doi:10.17188/1267497. https://www.osti.gov/servlets/purl/1267497. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267497,
title = {Materials Data on Li7MnN4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li7MnN4 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 equivalent N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent MnN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form LiN4 tetrahedra that share corners with four equivalent MnN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.14 Å. In the third Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with four MnN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (2.03 Å) and three longer (2.23 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent MnN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one MnN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.09 Å) and two longer (2.17 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with two MnN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one MnN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.21 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four equivalent N+2.50- atoms to form MnN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Mn–N bond lengths are 1.82 Å. In the second Mn3+ site, Mn3+ is bonded to four equivalent N+2.50- atoms to form MnN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Mn–N bond lengths are 1.83 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Mn3+ atom. In the second N+2.50- site, N+2.50- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Mn3+ atom.},
doi = {10.17188/1267497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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