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Title: Materials Data on Li9Mn3N4 by Materials Project

Abstract

Li9Mn3N4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are two shorter (2.15 Å) and one longer (2.16 Å) Li–N bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. There are two shorter (2.15 Å) and one longer (2.17 Å) Li–N bond lengths. In the third Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Li–N bond lengths. In the fourth Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. There are one shorter (2.13 Å) and two longer (2.15 Å) Li–N bond lengths. In the fifth Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 1.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two N atoms. There is one shorter (1.89 Å) and one longer (1.94more » Å) Mn–N bond length. In the second Mn site, Mn is bonded in a linear geometry to two equivalent N atoms. Both Mn–N bond lengths are 1.92 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Li and two Mn atoms to form a mixture of edge and corner-sharing NLi6Mn2 hexagonal bipyramids. In the second N site, N is bonded to seven Li and one Mn atom to form a mixture of edge and corner-sharing NLi7Mn hexagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1222566
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; Li9Mn3N4; Li-Mn-N
OSTI Identifier:
1655898
DOI:
https://doi.org/10.17188/1655898

Citation Formats

The Materials Project. Materials Data on Li9Mn3N4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655898.
The Materials Project. Materials Data on Li9Mn3N4 by Materials Project. United States. doi:https://doi.org/10.17188/1655898
The Materials Project. 2020. "Materials Data on Li9Mn3N4 by Materials Project". United States. doi:https://doi.org/10.17188/1655898. https://www.osti.gov/servlets/purl/1655898. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1655898,
title = {Materials Data on Li9Mn3N4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li9Mn3N4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are two shorter (2.15 Å) and one longer (2.16 Å) Li–N bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. There are two shorter (2.15 Å) and one longer (2.17 Å) Li–N bond lengths. In the third Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Li–N bond lengths. In the fourth Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. There are one shorter (2.13 Å) and two longer (2.15 Å) Li–N bond lengths. In the fifth Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 1.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two N atoms. There is one shorter (1.89 Å) and one longer (1.94 Å) Mn–N bond length. In the second Mn site, Mn is bonded in a linear geometry to two equivalent N atoms. Both Mn–N bond lengths are 1.92 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Li and two Mn atoms to form a mixture of edge and corner-sharing NLi6Mn2 hexagonal bipyramids. In the second N site, N is bonded to seven Li and one Mn atom to form a mixture of edge and corner-sharing NLi7Mn hexagonal bipyramids.},
doi = {10.17188/1655898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}