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Title: Materials Data on Ca3PN by Materials Project

Abstract

Ca3PN 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 P3- and two equivalent N3- atoms. All Ca–P bond lengths are 3.34 Å. Both Ca–N bond lengths are 2.36 Å. P3- is bonded to twelve equivalent Ca2+ atoms to form PCa12 cuboctahedra that share corners with twelve equivalent PCa12 cuboctahedra, faces with six equivalent PCa12 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 PCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-11824
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; Ca3PN; Ca-N-P
OSTI Identifier:
1188403
DOI:
https://doi.org/10.17188/1188403

Citation Formats

The Materials Project. Materials Data on Ca3PN by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1188403.
The Materials Project. Materials Data on Ca3PN by Materials Project. United States. doi:https://doi.org/10.17188/1188403
The Materials Project. 2017. "Materials Data on Ca3PN by Materials Project". United States. doi:https://doi.org/10.17188/1188403. https://www.osti.gov/servlets/purl/1188403. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1188403,
title = {Materials Data on Ca3PN by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3PN 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 P3- and two equivalent N3- atoms. All Ca–P bond lengths are 3.34 Å. Both Ca–N bond lengths are 2.36 Å. P3- is bonded to twelve equivalent Ca2+ atoms to form PCa12 cuboctahedra that share corners with twelve equivalent PCa12 cuboctahedra, faces with six equivalent PCa12 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 PCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1188403},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}