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Title: Materials Data on Nb2Mo2C3 by Materials Project

Abstract

Nb2Mo2C3 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Nb2Mo2C3 sheets oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.14 Å. Mo+2.50+ 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 (2.19 Å) and three longer (2.24 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Nb+3.50+ and three equivalent Mo+2.50+ atoms to form CNb3Mo3 octahedra that share corners with three equivalent CMo6 octahedra and edges with nine CNb3Mo3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six equivalent Mo+2.50+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.

Authors:
Publication Date:
Other Number(s):
mp-1220685
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; Nb2Mo2C3; C-Mo-Nb
OSTI Identifier:
1663088
DOI:
https://doi.org/10.17188/1663088

Citation Formats

The Materials Project. Materials Data on Nb2Mo2C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663088.
The Materials Project. Materials Data on Nb2Mo2C3 by Materials Project. United States. doi:https://doi.org/10.17188/1663088
The Materials Project. 2020. "Materials Data on Nb2Mo2C3 by Materials Project". United States. doi:https://doi.org/10.17188/1663088. https://www.osti.gov/servlets/purl/1663088. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1663088,
title = {Materials Data on Nb2Mo2C3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2Mo2C3 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Nb2Mo2C3 sheets oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.14 Å. Mo+2.50+ 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 (2.19 Å) and three longer (2.24 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Nb+3.50+ and three equivalent Mo+2.50+ atoms to form CNb3Mo3 octahedra that share corners with three equivalent CMo6 octahedra and edges with nine CNb3Mo3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six equivalent Mo+2.50+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1663088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}