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Title: Materials Data on Li2Ca3N6 by Materials Project

Abstract

Li2Ca3N6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N+1.33- atoms to form distorted face-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.12–2.57 Å. In the second Li1+ site, Li1+ is bonded to six N+1.33- atoms to form distorted face-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.10–2.51 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.64 Å. There are six inequivalentmore » N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.31 Å. In the second N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.32 Å. In the third N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.32 Å. In the fourth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.30 Å. In the fifth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. In the sixth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom.« less

Publication Date:
Other Number(s):
mp-1020010
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; Li2Ca3N6; Ca-Li-N
OSTI Identifier:
1350746
DOI:
10.17188/1350746

Citation Formats

The Materials Project. Materials Data on Li2Ca3N6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350746.
The Materials Project. Materials Data on Li2Ca3N6 by Materials Project. United States. doi:10.17188/1350746.
The Materials Project. 2020. "Materials Data on Li2Ca3N6 by Materials Project". United States. doi:10.17188/1350746. https://www.osti.gov/servlets/purl/1350746. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1350746,
title = {Materials Data on Li2Ca3N6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ca3N6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N+1.33- atoms to form distorted face-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.12–2.57 Å. In the second Li1+ site, Li1+ is bonded to six N+1.33- atoms to form distorted face-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.10–2.51 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.64 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.31 Å. In the second N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.32 Å. In the third N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.32 Å. In the fourth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.30 Å. In the fifth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. In the sixth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom.},
doi = {10.17188/1350746},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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