U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr3N4 by Materials Project
Abstract
Cr3N4 crystallizes in the hexagonal P6_3 space group. The structure is one-dimensional and consists of one Cr3N4 ribbon oriented in the (0, 0, 1) direction. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.56–1.91 Å. In the second Cr4+ site, Cr4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Cr–N bond length. In the third Cr4+ site, Cr4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Cr–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one Cr4+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms.
- Publication Date:
- Other Number(s):
- mp-1016071
- 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:
- 1337384
- DOI:
- https://doi.org/10.17188/1337384
Citation Formats
Materials Data on Cr3N4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1337384.
Materials Data on Cr3N4 by Materials Project. United States. doi:https://doi.org/10.17188/1337384
2020.
"Materials Data on Cr3N4 by Materials Project". United States. doi:https://doi.org/10.17188/1337384. https://www.osti.gov/servlets/purl/1337384. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1337384,
title = {Materials Data on Cr3N4 by Materials Project},
abstractNote = {Cr3N4 crystallizes in the hexagonal P6_3 space group. The structure is one-dimensional and consists of one Cr3N4 ribbon oriented in the (0, 0, 1) direction. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.56–1.91 Å. In the second Cr4+ site, Cr4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Cr–N bond length. In the third Cr4+ site, Cr4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Cr–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one Cr4+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms.},
doi = {10.17188/1337384},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}