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Title: Materials Data on Cr21(MoC3)2 by Materials Project

Abstract

Cr21(MoC3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Mo–Cr bond lengths are 2.47 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Cr–Cr bond lengths are 2.54 Å. In the second Cr site, Cr is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing CrMoC3 tetrahedra. All Cr–C bond lengths are 2.09 Å. In the third Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two equivalent C atoms. Both Cr–C bond lengths are 2.13 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.

Publication Date:
Other Number(s):
mp-641573
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cr21(MoC3)2; C-Cr-Mo
OSTI Identifier:
1280044
DOI:
https://doi.org/10.17188/1280044

Citation Formats

The Materials Project. Materials Data on Cr21(MoC3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280044.
The Materials Project. Materials Data on Cr21(MoC3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1280044
The Materials Project. 2020. "Materials Data on Cr21(MoC3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1280044. https://www.osti.gov/servlets/purl/1280044. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280044,
title = {Materials Data on Cr21(MoC3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr21(MoC3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Mo–Cr bond lengths are 2.47 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Cr–Cr bond lengths are 2.54 Å. In the second Cr site, Cr is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing CrMoC3 tetrahedra. All Cr–C bond lengths are 2.09 Å. In the third Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two equivalent C atoms. Both Cr–C bond lengths are 2.13 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.},
doi = {10.17188/1280044},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}