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Title: Materials Data on CaCeN2 by Materials Project

Abstract

CaCeN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with four equivalent CaN6 octahedra, and edges with eight equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.55 Å) Ca–N bond lengths. Ce4+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with six equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight equivalent CaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.55 Å) Ce–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ca2+ and four equivalent Ce4+ atoms to form a mixture of edge and corner-sharing NCa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ca2+ and two equivalent Ce4+ atoms to form NCa4Ce2 octahedra that share corners with six equivalent NCa4Ce2 octahedra and edges with twelve NCa2Ce4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1227227
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; CaCeN2; Ca-Ce-N
OSTI Identifier:
1656003
DOI:
https://doi.org/10.17188/1656003

Citation Formats

The Materials Project. Materials Data on CaCeN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656003.
The Materials Project. Materials Data on CaCeN2 by Materials Project. United States. doi:https://doi.org/10.17188/1656003
The Materials Project. 2020. "Materials Data on CaCeN2 by Materials Project". United States. doi:https://doi.org/10.17188/1656003. https://www.osti.gov/servlets/purl/1656003. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1656003,
title = {Materials Data on CaCeN2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCeN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with four equivalent CaN6 octahedra, and edges with eight equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.55 Å) Ca–N bond lengths. Ce4+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with six equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight equivalent CaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.55 Å) Ce–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ca2+ and four equivalent Ce4+ atoms to form a mixture of edge and corner-sharing NCa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ca2+ and two equivalent Ce4+ atoms to form NCa4Ce2 octahedra that share corners with six equivalent NCa4Ce2 octahedra and edges with twelve NCa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1656003},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}