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Title: Materials Data on Ca3AsN by Materials Project

Abstract

Ca3AsN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Ca–As bond lengths are 3.37 Å. Both Ca–N bond lengths are 2.38 Å. As3- is bonded to twelve equivalent Ca2+ atoms to form AsCa12 cuboctahedra that share corners with twelve equivalent AsCa12 cuboctahedra, faces with six equivalent AsCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AsCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7223
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; Ca3AsN; As-Ca-N
OSTI Identifier:
1287458
DOI:
10.17188/1287458

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca3AsN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287458.
Persson, Kristin, & Project, Materials. Materials Data on Ca3AsN by Materials Project. United States. doi:10.17188/1287458.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca3AsN by Materials Project". United States. doi:10.17188/1287458. https://www.osti.gov/servlets/purl/1287458. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1287458,
title = {Materials Data on Ca3AsN by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca3AsN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Ca–As bond lengths are 3.37 Å. Both Ca–N bond lengths are 2.38 Å. As3- is bonded to twelve equivalent Ca2+ atoms to form AsCa12 cuboctahedra that share corners with twelve equivalent AsCa12 cuboctahedra, faces with six equivalent AsCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AsCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1287458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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