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Title: Materials Data on CrN2 by Materials Project

Abstract

CrN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.74–1.80 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.80 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.73–1.78 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.75–1.77 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- ismore » bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a water-like geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1096889
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; CrN2; Cr-N
OSTI Identifier:
1738641
DOI:
https://doi.org/10.17188/1738641

Citation Formats

The Materials Project. Materials Data on CrN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738641.
The Materials Project. Materials Data on CrN2 by Materials Project. United States. doi:https://doi.org/10.17188/1738641
The Materials Project. 2020. "Materials Data on CrN2 by Materials Project". United States. doi:https://doi.org/10.17188/1738641. https://www.osti.gov/servlets/purl/1738641. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738641,
title = {Materials Data on CrN2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.74–1.80 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.80 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.73–1.78 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.75–1.77 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a water-like geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms.},
doi = {10.17188/1738641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}