DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca3N2 by Materials Project

Abstract

Ca3N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent N3- atoms. There are three shorter (2.34 Å) and one longer (3.03 Å) Ca–N bond lengths. N3- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.

Publication Date:
Other Number(s):
mp-13146
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; Ca3N2; Ca-N
OSTI Identifier:
1189413
DOI:
https://doi.org/10.17188/1189413

Citation Formats

The Materials Project. Materials Data on Ca3N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189413.
The Materials Project. Materials Data on Ca3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1189413
The Materials Project. 2020. "Materials Data on Ca3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1189413. https://www.osti.gov/servlets/purl/1189413. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1189413,
title = {Materials Data on Ca3N2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent N3- atoms. There are three shorter (2.34 Å) and one longer (3.03 Å) Ca–N bond lengths. N3- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.},
doi = {10.17188/1189413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}