U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr3N4 by Materials Project
Abstract
Cr3N4 is Corundum-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cr–N bond distances ranging from 1.90–2.04 Å. In the second Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cr–N bond distances ranging from 1.91–2.04 Å. In the third Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cr–N bond distances ranging from 1.90–2.04 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Cr4+ atoms to form NCr4 trigonal pyramids that share corners with two equivalent NCr6 pentagonal pyramids, corners with eight NCr4 trigonal pyramids, edges with three equivalent NCr6 pentagonal pyramids, and edges with twomore »
- Publication Date:
- Other Number(s):
- mp-1014345
- 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:
- 1337349
- DOI:
- https://doi.org/10.17188/1337349
Citation Formats
Materials Data on Cr3N4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1337349.
Materials Data on Cr3N4 by Materials Project. United States. doi:https://doi.org/10.17188/1337349
2020.
"Materials Data on Cr3N4 by Materials Project". United States. doi:https://doi.org/10.17188/1337349. https://www.osti.gov/servlets/purl/1337349. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1337349,
title = {Materials Data on Cr3N4 by Materials Project},
abstractNote = {Cr3N4 is Corundum-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cr–N bond distances ranging from 1.90–2.04 Å. In the second Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cr–N bond distances ranging from 1.91–2.04 Å. In the third Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cr–N bond distances ranging from 1.90–2.04 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Cr4+ atoms to form NCr4 trigonal pyramids that share corners with two equivalent NCr6 pentagonal pyramids, corners with eight NCr4 trigonal pyramids, edges with three equivalent NCr6 pentagonal pyramids, and edges with two equivalent NCr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Cr4+ atoms to form NCr4 trigonal pyramids that share corners with two equivalent NCr6 pentagonal pyramids, corners with eight NCr4 trigonal pyramids, edges with three equivalent NCr6 pentagonal pyramids, and edges with two equivalent NCr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Cr4+ atoms to form NCr4 trigonal pyramids that share corners with two equivalent NCr6 pentagonal pyramids, corners with eight NCr4 trigonal pyramids, edges with three equivalent NCr6 pentagonal pyramids, and edges with two equivalent NCr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to six Cr4+ atoms to form distorted NCr6 pentagonal pyramids that share corners with six NCr4 trigonal pyramids, edges with nine NCr4 trigonal pyramids, and faces with two equivalent NCr6 pentagonal pyramids.},
doi = {10.17188/1337349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}