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Title: Materials Data on CrN2 by Materials Project

Abstract

CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-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 1.68–1.81 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 1.68–1.81 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 1.68–1.80 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 1.66–1.78 Å. In the fifth 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 1.65–1.78 Å. In the sixth 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 1.65–1.78 Å. In themore » seventh 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 1.66–1.78 Å. In the eighth 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 1.68–1.81 Å. In the ninth 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 1.65–1.78 Å. In the tenth 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 1.68–1.81 Å. In the eleventh 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 1.66–1.78 Å. In the twelfth 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 1.68–1.81 Å. In the thirteenth 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 1.65–1.78 Å. In the fourteenth 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 1.66–1.78 Å. In the fifteenth 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 1.66–1.78 Å. In the sixteenth 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 1.68–1.81 Å. In the seventeenth 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 1.68–1.80 Å. In the eighteenth 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 1.68–1.81 Å. In the nineteenth 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 1.65–1.78 Å. In the twentieth 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 1.68–1.80 Å. In the twenty-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 1.66–1.78 Å. In the twenty-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 1.68–1.81 Å. In the twenty-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 1.65–1.78 Å. In the twenty-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 1.68–1.81 Å. There are forty-eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear 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 bent 150 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the sixteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the nineteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twentieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twenty-sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirtieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-fifth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fortieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the forty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the forty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-fifth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1096951
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:
1740586
DOI:
https://doi.org/10.17188/1740586

Citation Formats

The Materials Project. Materials Data on CrN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740586.
The Materials Project. Materials Data on CrN2 by Materials Project. United States. doi:https://doi.org/10.17188/1740586
The Materials Project. 2020. "Materials Data on CrN2 by Materials Project". United States. doi:https://doi.org/10.17188/1740586. https://www.osti.gov/servlets/purl/1740586. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740586,
title = {Materials Data on CrN2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-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 1.68–1.81 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 1.68–1.81 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 1.68–1.80 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 1.66–1.78 Å. In the fifth 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 1.65–1.78 Å. In the sixth 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 1.65–1.78 Å. In the seventh 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 1.66–1.78 Å. In the eighth 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 1.68–1.81 Å. In the ninth 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 1.65–1.78 Å. In the tenth 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 1.68–1.81 Å. In the eleventh 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 1.66–1.78 Å. In the twelfth 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 1.68–1.81 Å. In the thirteenth 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 1.65–1.78 Å. In the fourteenth 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 1.66–1.78 Å. In the fifteenth 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 1.66–1.78 Å. In the sixteenth 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 1.68–1.81 Å. In the seventeenth 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 1.68–1.80 Å. In the eighteenth 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 1.68–1.81 Å. In the nineteenth 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 1.65–1.78 Å. In the twentieth 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 1.68–1.80 Å. In the twenty-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 1.66–1.78 Å. In the twenty-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 1.68–1.81 Å. In the twenty-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 1.65–1.78 Å. In the twenty-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 1.68–1.81 Å. There are forty-eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear 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 bent 150 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the sixteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the nineteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twentieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twenty-sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirtieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-fifth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fortieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the forty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the forty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-fifth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.},
doi = {10.17188/1740586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}