U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr3N2 by Materials Project
Abstract
Cr3N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four equivalent N3- atoms to form distorted CrN4 tetrahedra that share corners with six equivalent CrN6 octahedra, corners with six equivalent CrN4 tetrahedra, edges with three equivalent CrN6 octahedra, and edges with three equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are three shorter (1.87 Å) and one longer (2.34 Å) Cr–N bond lengths. In the second Cr2+ site, Cr2+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with twelve equivalent CrN4 tetrahedra, edges with six equivalent CrN6 octahedra, and edges with six equivalent CrN4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.35 Å) Cr–N bond lengths. N3- is bonded in a 3-coordinate geometry to seven Cr2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1014454
- 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; Cr3N2; crystal structure
- OSTI Identifier:
- 1337357
- DOI:
- https://doi.org/10.17188/1337357
Citation Formats
Materials Data on Cr3N2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1337357.
Materials Data on Cr3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1337357
2020.
"Materials Data on Cr3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1337357. https://www.osti.gov/servlets/purl/1337357. Pub date:Fri Jul 24 04:00:00 UTC 2020
@article{osti_1337357,
title = {Materials Data on Cr3N2 by Materials Project},
abstractNote = {Cr3N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four equivalent N3- atoms to form distorted CrN4 tetrahedra that share corners with six equivalent CrN6 octahedra, corners with six equivalent CrN4 tetrahedra, edges with three equivalent CrN6 octahedra, and edges with three equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are three shorter (1.87 Å) and one longer (2.34 Å) Cr–N bond lengths. In the second Cr2+ site, Cr2+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with twelve equivalent CrN4 tetrahedra, edges with six equivalent CrN6 octahedra, and edges with six equivalent CrN4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.35 Å) Cr–N bond lengths. N3- is bonded in a 3-coordinate geometry to seven Cr2+ atoms.},
doi = {10.17188/1337357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}