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Title: Materials Data on Cr3N4 by Materials Project

Abstract

Cr3N4 crystallizes in the orthorhombic Pnma 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 edge and corner-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Cr–N bond distances ranging from 1.90–2.19 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cr–N bond distances ranging from 1.88–2.17 Å. In the third Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Cr–N bond distances ranging from 1.95–2.06 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Cr4+ atoms. In the second N3- site, N3- is bonded to five Cr4+ atoms to form distorted NCr5 square pyramids that share corners with two equivalent NCr4 tetrahedra, corners with two equivalent NCr4 trigonal pyramids, edges with four equivalent NCr5 square pyramids, and edges with three equivalent NCr4 trigonal pyramids.more » In the third N3- site, N3- is bonded to four Cr4+ atoms to form distorted NCr4 trigonal pyramids that share corners with two equivalent NCr5 square pyramids, corners with four equivalent NCr4 tetrahedra, corners with two equivalent NCr4 trigonal pyramids, and edges with three equivalent NCr5 square pyramids. In the fourth N3- site, N3- is bonded to four Cr4+ atoms to form distorted NCr4 tetrahedra that share corners with two equivalent NCr5 square pyramids, corners with two equivalent NCr4 tetrahedra, corners with four equivalent NCr4 trigonal pyramids, and edges with two equivalent NCr4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1014365
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; Cr3N4; Cr-N
OSTI Identifier:
1337350
DOI:
https://doi.org/10.17188/1337350

Citation Formats

The Materials Project. Materials Data on Cr3N4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1337350.
The Materials Project. Materials Data on Cr3N4 by Materials Project. United States. doi:https://doi.org/10.17188/1337350
The Materials Project. 2020. "Materials Data on Cr3N4 by Materials Project". United States. doi:https://doi.org/10.17188/1337350. https://www.osti.gov/servlets/purl/1337350. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1337350,
title = {Materials Data on Cr3N4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3N4 crystallizes in the orthorhombic Pnma 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 edge and corner-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Cr–N bond distances ranging from 1.90–2.19 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cr–N bond distances ranging from 1.88–2.17 Å. In the third Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Cr–N bond distances ranging from 1.95–2.06 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Cr4+ atoms. In the second N3- site, N3- is bonded to five Cr4+ atoms to form distorted NCr5 square pyramids that share corners with two equivalent NCr4 tetrahedra, corners with two equivalent NCr4 trigonal pyramids, edges with four equivalent NCr5 square pyramids, and edges with three equivalent NCr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Cr4+ atoms to form distorted NCr4 trigonal pyramids that share corners with two equivalent NCr5 square pyramids, corners with four equivalent NCr4 tetrahedra, corners with two equivalent NCr4 trigonal pyramids, and edges with three equivalent NCr5 square pyramids. In the fourth N3- site, N3- is bonded to four Cr4+ atoms to form distorted NCr4 tetrahedra that share corners with two equivalent NCr5 square pyramids, corners with two equivalent NCr4 tetrahedra, corners with four equivalent NCr4 trigonal pyramids, and edges with two equivalent NCr4 tetrahedra.},
doi = {10.17188/1337350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}