Materials Data on TiMoC2 by Materials Project
TiMoCC is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent C4- atoms to form TiC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–C bond lengths are 2.16 Å. Mo4+ is bonded to six equivalent C4- atoms to form MoC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–C bond lengths are 2.19 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Mo4+ atoms to form a mixture of edge and corner-sharing CTi3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1743372
- Report Number(s):
- mp-1216711
- Country of Publication:
- United States
- Language:
- English
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