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Title: Materials Data on Cr6C3N by Materials Project

Abstract

Cr6C3N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to three C4- and one N3- atom to form corner-sharing CrC3N tetrahedra. All Cr–C bond lengths are 1.97 Å. The Cr–N bond length is 1.93 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 1.98–2.36 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 4-coordinate geometry to three equivalent C4- and two equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.46 Å) Cr–C bond lengths. Both Cr–N bond lengths are 2.02 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form CCr6 octahedra that share corners with two equivalent NCr6 octahedra and edges with two equivalent CCr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second C4- site, C4- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. N3- is bonded to six Cr+2.50+ atoms to form NCr6 octahedra that share corners with two equivalent CCr6more » octahedra and edges with two equivalent NCr6 octahedra. The corner-sharing octahedral tilt angles are 55°.« less

Authors:
Publication Date:
Other Number(s):
mp-1226051
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; Cr6C3N; C-Cr-N
OSTI Identifier:
1747880
DOI:
https://doi.org/10.17188/1747880

Citation Formats

The Materials Project. Materials Data on Cr6C3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747880.
The Materials Project. Materials Data on Cr6C3N by Materials Project. United States. doi:https://doi.org/10.17188/1747880
The Materials Project. 2020. "Materials Data on Cr6C3N by Materials Project". United States. doi:https://doi.org/10.17188/1747880. https://www.osti.gov/servlets/purl/1747880. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1747880,
title = {Materials Data on Cr6C3N by Materials Project},
author = {The Materials Project},
abstractNote = {Cr6C3N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to three C4- and one N3- atom to form corner-sharing CrC3N tetrahedra. All Cr–C bond lengths are 1.97 Å. The Cr–N bond length is 1.93 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 1.98–2.36 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 4-coordinate geometry to three equivalent C4- and two equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.46 Å) Cr–C bond lengths. Both Cr–N bond lengths are 2.02 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form CCr6 octahedra that share corners with two equivalent NCr6 octahedra and edges with two equivalent CCr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second C4- site, C4- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. N3- is bonded to six Cr+2.50+ atoms to form NCr6 octahedra that share corners with two equivalent CCr6 octahedra and edges with two equivalent NCr6 octahedra. The corner-sharing octahedral tilt angles are 55°.},
doi = {10.17188/1747880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}