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Title: Materials Data on Ca5(CoN2)2 by Materials Project

Abstract

Ca5(CoN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.63 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.80 Å. N3- is bonded to five Ca2+ and one Co1+ atom to form a mixture of distorted edge and corner-sharing NCa5Co octahedra. The corner-sharing octahedra tilt angles range from 2–23°.

Publication Date:
Other Number(s):
mp-569383
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; Ca5(CoN2)2; Ca-Co-N
OSTI Identifier:
1275068
DOI:
10.17188/1275068

Citation Formats

The Materials Project. Materials Data on Ca5(CoN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275068.
The Materials Project. Materials Data on Ca5(CoN2)2 by Materials Project. United States. doi:10.17188/1275068.
The Materials Project. 2020. "Materials Data on Ca5(CoN2)2 by Materials Project". United States. doi:10.17188/1275068. https://www.osti.gov/servlets/purl/1275068. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275068,
title = {Materials Data on Ca5(CoN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5(CoN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.63 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.80 Å. N3- is bonded to five Ca2+ and one Co1+ atom to form a mixture of distorted edge and corner-sharing NCa5Co octahedra. The corner-sharing octahedra tilt angles range from 2–23°.},
doi = {10.17188/1275068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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