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Title: Materials Data on ReMo2C by Materials Project

Abstract

Mo2ReC is H-Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with six equivalent MoRe3Mo9 cuboctahedra, corners with six equivalent CRe3Mo3 octahedra, edges with six equivalent MoRe3Mo9 cuboctahedra, edges with six equivalent CRe3Mo3 octahedra, and faces with six equivalent MoRe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are three shorter (2.88 Å) and six longer (2.98 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.82 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Mo–C bond lengths are 2.11 Å. Re is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Re–C bond lengths are 2.10 Å. C is bonded to three equivalent Mo and three equivalent Re atoms to form CRe3Mo3 octahedra that share corners with six equivalent MoRe3Mo9 cuboctahedra, edges with six equivalent MoRe3Mo9 cuboctahedra, and edges with six equivalent CRe3Mo3 octahedra.

Publication Date:
Other Number(s):
mp-1219541
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; ReMo2C; C-Mo-Re
OSTI Identifier:
1679576
DOI:
https://doi.org/10.17188/1679576

Citation Formats

The Materials Project. Materials Data on ReMo2C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679576.
The Materials Project. Materials Data on ReMo2C by Materials Project. United States. doi:https://doi.org/10.17188/1679576
The Materials Project. 2020. "Materials Data on ReMo2C by Materials Project". United States. doi:https://doi.org/10.17188/1679576. https://www.osti.gov/servlets/purl/1679576. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1679576,
title = {Materials Data on ReMo2C by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2ReC is H-Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with six equivalent MoRe3Mo9 cuboctahedra, corners with six equivalent CRe3Mo3 octahedra, edges with six equivalent MoRe3Mo9 cuboctahedra, edges with six equivalent CRe3Mo3 octahedra, and faces with six equivalent MoRe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are three shorter (2.88 Å) and six longer (2.98 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.82 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Mo–C bond lengths are 2.11 Å. Re is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Re–C bond lengths are 2.10 Å. C is bonded to three equivalent Mo and three equivalent Re atoms to form CRe3Mo3 octahedra that share corners with six equivalent MoRe3Mo9 cuboctahedra, edges with six equivalent MoRe3Mo9 cuboctahedra, and edges with six equivalent CRe3Mo3 octahedra.},
doi = {10.17188/1679576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}