Materials Data on Ti4WC5 by Materials Project
Ti4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.17 Å) and three longer (2.18 Å) Ti–C bond lengths. W4+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–C bond lengths are 2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent W4+ atoms to form a mixture of corner and edge-sharing CTi3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
- 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:
- 1700950
- Report Number(s):
- mp-1217128
- Country of Publication:
- United States
- Language:
- English
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