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Title: Materials Data on Li7IN2 by Materials Project

Abstract

Li7N2I crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.19 Å. In the second Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.97 Å) and one longer (1.98 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Li–N bond length. In the fourth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. Both Li–N bond lengths are 1.98 Å. In the fifth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. Both Li–N bond lengths are 2.04 Å. In the sixth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. In the seventh Li1+ site, Li1+ ismore » bonded in a bent 150 degrees geometry to two N3- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. In the eighth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and one I1- atom. There are one shorter (2.02 Å) and one longer (2.06 Å) Li–N bond lengths. The Li–I bond length is 2.93 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and one I1- atom. There are one shorter (2.02 Å) and one longer (2.06 Å) Li–N bond lengths. The Li–I bond length is 2.92 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and one I1- atom. There are one shorter (2.03 Å) and one longer (2.07 Å) Li–N bond lengths. The Li–I bond length is 2.92 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and two I1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. There are one shorter (2.90 Å) and one longer (3.26 Å) Li–I bond lengths. In the twelfth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and two I1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. There are one shorter (3.03 Å) and one longer (3.10 Å) Li–I bond lengths. In the thirteenth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and two I1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. There are one shorter (3.03 Å) and one longer (3.11 Å) Li–I bond lengths. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- and one I1- atom. There are two shorter (2.24 Å) and one longer (2.45 Å) Li–N bond lengths. The Li–I bond length is 2.86 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ atoms to form distorted NLi7 pentagonal bipyramids that share corners with three equivalent ILi6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. In the second N3- site, N3- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third N3- site, N3- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to eight Li1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Li1+ atoms to form distorted ILi6 octahedra that share corners with three equivalent NLi7 pentagonal bipyramids. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675941
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li7IN2; I-Li-N
OSTI Identifier:
1282892
DOI:
https://doi.org/10.17188/1282892

Citation Formats

The Materials Project. Materials Data on Li7IN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282892.
The Materials Project. Materials Data on Li7IN2 by Materials Project. United States. doi:https://doi.org/10.17188/1282892
The Materials Project. 2020. "Materials Data on Li7IN2 by Materials Project". United States. doi:https://doi.org/10.17188/1282892. https://www.osti.gov/servlets/purl/1282892. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282892,
title = {Materials Data on Li7IN2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7N2I crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.19 Å. In the second Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.97 Å) and one longer (1.98 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Li–N bond length. In the fourth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. Both Li–N bond lengths are 1.98 Å. In the fifth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. Both Li–N bond lengths are 2.04 Å. In the sixth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. In the seventh Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two N3- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. In the eighth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and one I1- atom. There are one shorter (2.02 Å) and one longer (2.06 Å) Li–N bond lengths. The Li–I bond length is 2.93 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and one I1- atom. There are one shorter (2.02 Å) and one longer (2.06 Å) Li–N bond lengths. The Li–I bond length is 2.92 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and one I1- atom. There are one shorter (2.03 Å) and one longer (2.07 Å) Li–N bond lengths. The Li–I bond length is 2.92 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and two I1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. There are one shorter (2.90 Å) and one longer (3.26 Å) Li–I bond lengths. In the twelfth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and two I1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. There are one shorter (3.03 Å) and one longer (3.10 Å) Li–I bond lengths. In the thirteenth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N3- and two I1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. There are one shorter (3.03 Å) and one longer (3.11 Å) Li–I bond lengths. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- and one I1- atom. There are two shorter (2.24 Å) and one longer (2.45 Å) Li–N bond lengths. The Li–I bond length is 2.86 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ atoms to form distorted NLi7 pentagonal bipyramids that share corners with three equivalent ILi6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. In the second N3- site, N3- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third N3- site, N3- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to eight Li1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Li1+ atoms to form distorted ILi6 octahedra that share corners with three equivalent NLi7 pentagonal bipyramids. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms.},
doi = {10.17188/1282892},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}