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Title: Materials Data on Ca3(CrN3)2 by Materials Project

Abstract

Ca3(CrN3)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.37–2.53 Å. In the second 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 2.34–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.32–3.16 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.67–1.73 Å. In the second Cr6+ site, Cr6+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.64 Å) and two longer (1.73 Å) Cr–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in amore » 2-coordinate geometry to three Ca2+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a distorted square co-planar geometry to three Ca2+ and one Cr6+ atom. In the third N3- site, N3- is bonded to four Ca2+ and one Cr6+ atom to form distorted corner-sharing NCa4Cr square pyramids. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr6+ atom. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Cr6+ atom. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cr6+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1318178
Report Number(s):
mvc-11351
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ca3(CrN3)2; Ca-Cr-N

Citation Formats

The Materials Project. Materials Data on Ca3(CrN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318178.
The Materials Project. Materials Data on Ca3(CrN3)2 by Materials Project. United States. https://doi.org/10.17188/1318178
The Materials Project. 2020. "Materials Data on Ca3(CrN3)2 by Materials Project". United States. https://doi.org/10.17188/1318178. https://www.osti.gov/servlets/purl/1318178.
@article{osti_1318178,
title = {Materials Data on Ca3(CrN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3(CrN3)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.37–2.53 Å. In the second 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 2.34–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.32–3.16 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.67–1.73 Å. In the second Cr6+ site, Cr6+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.64 Å) and two longer (1.73 Å) Cr–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a distorted square co-planar geometry to three Ca2+ and one Cr6+ atom. In the third N3- site, N3- is bonded to four Ca2+ and one Cr6+ atom to form distorted corner-sharing NCa4Cr square pyramids. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr6+ atom. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Cr6+ atom. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cr6+ atom.},
doi = {10.17188/1318178},
url = {https://www.osti.gov/biblio/1318178}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}