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Title: Materials Data on Li2CaN2 by Materials Project

Abstract

Li2CaN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N2- atoms to form LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are one shorter (2.08 Å) and three longer (2.14 Å) Li–N bond lengths. Ca2+ is bonded to six equivalent N2- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Ca–N bond lengths are 2.49 Å. N2- is bonded to four equivalent Li1+ and three equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NLi4Ca3 pentagonal bipyramids.

Publication Date:
Other Number(s):
mp-1069755
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; Li2CaN2; Ca-Li-N
OSTI Identifier:
1651958
DOI:
https://doi.org/10.17188/1651958

Citation Formats

The Materials Project. Materials Data on Li2CaN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651958.
The Materials Project. Materials Data on Li2CaN2 by Materials Project. United States. doi:https://doi.org/10.17188/1651958
The Materials Project. 2020. "Materials Data on Li2CaN2 by Materials Project". United States. doi:https://doi.org/10.17188/1651958. https://www.osti.gov/servlets/purl/1651958. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1651958,
title = {Materials Data on Li2CaN2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CaN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N2- atoms to form LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are one shorter (2.08 Å) and three longer (2.14 Å) Li–N bond lengths. Ca2+ is bonded to six equivalent N2- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Ca–N bond lengths are 2.49 Å. N2- is bonded to four equivalent Li1+ and three equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NLi4Ca3 pentagonal bipyramids.},
doi = {10.17188/1651958},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}