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Title: Materials Data on NbMo3C4 by Materials Project

Abstract

NbMo3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent NbC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–C bond lengths are 2.23 Å. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with nine MoC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. In the second Mo+3.67+ site, Mo+3.67+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–C bond lengths are 2.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Mo+3.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharingmore » octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to three equivalent Nb5+ and three equivalent Mo+3.67+ atoms to form a mixture of edge and corner-sharing CNb3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Publication Date:
Other Number(s):
mp-1220378
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; NbMo3C4; C-Mo-Nb
OSTI Identifier:
1745205
DOI:
https://doi.org/10.17188/1745205

Citation Formats

The Materials Project. Materials Data on NbMo3C4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745205.
The Materials Project. Materials Data on NbMo3C4 by Materials Project. United States. doi:https://doi.org/10.17188/1745205
The Materials Project. 2020. "Materials Data on NbMo3C4 by Materials Project". United States. doi:https://doi.org/10.17188/1745205. https://www.osti.gov/servlets/purl/1745205. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1745205,
title = {Materials Data on NbMo3C4 by Materials Project},
author = {The Materials Project},
abstractNote = {NbMo3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent NbC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–C bond lengths are 2.23 Å. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with nine MoC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. In the second Mo+3.67+ site, Mo+3.67+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–C bond lengths are 2.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Mo+3.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to three equivalent Nb5+ and three equivalent Mo+3.67+ atoms to form a mixture of edge and corner-sharing CNb3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1745205},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}