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Title: Materials Data on Mo3C2 by Materials Project

Abstract

Mo3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo2C sheet oriented in the (0, 0, 1) direction and one Mo4C3 sheet oriented in the (0, 0, 1) direction. In the Mo2C sheet, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.14 Å. C4- is bonded to six equivalent Mo+2.67+ atoms to form edge-sharing CMo6 octahedra. In the Mo4C3 sheet, there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.07 Å. In the second Mo+2.67+ site, Mo+2.67+ 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 (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six Mo+2.67+ atoms tomore » form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.« less

Publication Date:
Other Number(s):
mp-1221489
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; Mo3C2; C-Mo
OSTI Identifier:
1746735
DOI:
https://doi.org/10.17188/1746735

Citation Formats

The Materials Project. Materials Data on Mo3C2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746735.
The Materials Project. Materials Data on Mo3C2 by Materials Project. United States. doi:https://doi.org/10.17188/1746735
The Materials Project. 2020. "Materials Data on Mo3C2 by Materials Project". United States. doi:https://doi.org/10.17188/1746735. https://www.osti.gov/servlets/purl/1746735. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746735,
title = {Materials Data on Mo3C2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo2C sheet oriented in the (0, 0, 1) direction and one Mo4C3 sheet oriented in the (0, 0, 1) direction. In the Mo2C sheet, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.14 Å. C4- is bonded to six equivalent Mo+2.67+ atoms to form edge-sharing CMo6 octahedra. In the Mo4C3 sheet, there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.07 Å. In the second Mo+2.67+ site, Mo+2.67+ 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 (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1746735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}