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Title: Materials Data on Li2Ca(SiN2)2 by Materials Project

Abstract

Li2Ca(SiN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent N3- atoms. All Ca–N bond lengths are 2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.50 Å) and three longer (2.52 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three equivalent Li1+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two Ca2+, and two equivalent Si4+ atoms.

Publication Date:
Other Number(s):
mp-1199122
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; Li2Ca(SiN2)2; Ca-Li-N-Si
OSTI Identifier:
1727062
DOI:
https://doi.org/10.17188/1727062

Citation Formats

The Materials Project. Materials Data on Li2Ca(SiN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727062.
The Materials Project. Materials Data on Li2Ca(SiN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1727062
The Materials Project. 2020. "Materials Data on Li2Ca(SiN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1727062. https://www.osti.gov/servlets/purl/1727062. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1727062,
title = {Materials Data on Li2Ca(SiN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ca(SiN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent N3- atoms. All Ca–N bond lengths are 2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.50 Å) and three longer (2.52 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three equivalent Li1+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two Ca2+, and two equivalent Si4+ atoms.},
doi = {10.17188/1727062},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}