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Title: Materials Data on Mo4C3 by Materials Project

Abstract

Mo4C3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mo4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.21 Å) and three longer (2.22 Å) Mo–C bond lengths. In the second Mo3+ site, Mo3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.06 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Mo3+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six equivalent Mo3+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-1221488
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; Mo4C3; C-Mo
OSTI Identifier:
1738132
DOI:
https://doi.org/10.17188/1738132

Citation Formats

The Materials Project. Materials Data on Mo4C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738132.
The Materials Project. Materials Data on Mo4C3 by Materials Project. United States. doi:https://doi.org/10.17188/1738132
The Materials Project. 2020. "Materials Data on Mo4C3 by Materials Project". United States. doi:https://doi.org/10.17188/1738132. https://www.osti.gov/servlets/purl/1738132. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1738132,
title = {Materials Data on Mo4C3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo4C3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mo4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.21 Å) and three longer (2.22 Å) Mo–C bond lengths. In the second Mo3+ site, Mo3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.06 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Mo3+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six equivalent Mo3+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1738132},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}