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Title: Materials Data on Ca3N2 by Materials Project

Abstract

Ca3N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ca2N sheets oriented in the (0, 0, 1) direction and two CaN sheets oriented in the (0, 0, 1) direction. In each Ca2N sheet, Ca2+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.52 Å. N3- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing NCa6 octahedra. In each CaN sheet, Ca2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.25 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

Publication Date:
Other Number(s):
mp-13148
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:
1189415
DOI:
https://doi.org/10.17188/1189415

Citation Formats

The Materials Project. Materials Data on Ca3N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189415.
The Materials Project. Materials Data on Ca3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1189415
The Materials Project. 2020. "Materials Data on Ca3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1189415. https://www.osti.gov/servlets/purl/1189415. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1189415,
title = {Materials Data on Ca3N2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ca2N sheets oriented in the (0, 0, 1) direction and two CaN sheets oriented in the (0, 0, 1) direction. In each Ca2N sheet, Ca2+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.52 Å. N3- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing NCa6 octahedra. In each CaN sheet, Ca2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.25 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1189415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}