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Title: Materials Data on CaN6 by Materials Project

Abstract

CaN6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent N+0.33- atoms. There are four shorter (2.57 Å) and four longer (2.63 Å) Ca–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.

Publication Date:
Other Number(s):
mp-676
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; CaN6; Ca-N
OSTI Identifier:
1282202
DOI:
10.17188/1282202

Citation Formats

The Materials Project. Materials Data on CaN6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282202.
The Materials Project. Materials Data on CaN6 by Materials Project. United States. doi:10.17188/1282202.
The Materials Project. 2020. "Materials Data on CaN6 by Materials Project". United States. doi:10.17188/1282202. https://www.osti.gov/servlets/purl/1282202. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1282202,
title = {Materials Data on CaN6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaN6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent N+0.33- atoms. There are four shorter (2.57 Å) and four longer (2.63 Å) Ca–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.},
doi = {10.17188/1282202},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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