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Title: Materials Data on Ca3CrN3 by Materials Project

Abstract

Ca3CrN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.61 Å. Cr3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.77 Å) and one longer (1.82 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 9–48°. In the second N3- site, N3- is bonded to five Ca2+ and one Cr3+ atom to form a mixture of edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 9°.

Authors:
Publication Date:
Other Number(s):
mp-8670
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca3CrN3; Ca-Cr-N
OSTI Identifier:
1311734
DOI:
https://doi.org/10.17188/1311734

Citation Formats

The Materials Project. Materials Data on Ca3CrN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311734.
The Materials Project. Materials Data on Ca3CrN3 by Materials Project. United States. doi:https://doi.org/10.17188/1311734
The Materials Project. 2020. "Materials Data on Ca3CrN3 by Materials Project". United States. doi:https://doi.org/10.17188/1311734. https://www.osti.gov/servlets/purl/1311734. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1311734,
title = {Materials Data on Ca3CrN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3CrN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.61 Å. Cr3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.77 Å) and one longer (1.82 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 9–48°. In the second N3- site, N3- is bonded to five Ca2+ and one Cr3+ atom to form a mixture of edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 9°.},
doi = {10.17188/1311734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}