U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr3N4 by Materials Project
Abstract
Cr3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.87–1.95 Å. In the second Cr4+ site, Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cr–N bond distances ranging from 1.85–2.05 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cr4+ and one N3- atom. The N–N bond length is 1.29 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cr4+ and one N3- atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded to four Cr4+ atoms to form distorted corner-sharing NCr4 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-1015065
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-N; Cr3N4; crystal structure
- OSTI Identifier:
- 1337362
- DOI:
- https://doi.org/10.17188/1337362
Citation Formats
Materials Data on Cr3N4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1337362.
Materials Data on Cr3N4 by Materials Project. United States. doi:https://doi.org/10.17188/1337362
2020.
"Materials Data on Cr3N4 by Materials Project". United States. doi:https://doi.org/10.17188/1337362. https://www.osti.gov/servlets/purl/1337362. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1337362,
title = {Materials Data on Cr3N4 by Materials Project},
abstractNote = {Cr3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.87–1.95 Å. In the second Cr4+ site, Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cr–N bond distances ranging from 1.85–2.05 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cr4+ and one N3- atom. The N–N bond length is 1.29 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cr4+ and one N3- atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded to four Cr4+ atoms to form distorted corner-sharing NCr4 tetrahedra.},
doi = {10.17188/1337362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}