Materials Data on NbMo3C4 by Materials Project
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°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1745205
- Report Number(s):
- mp-1220378
- Country of Publication:
- United States
- Language:
- English
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