Materials Data on V4WC5 by Materials Project
V4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six C4- atoms to form VC6 octahedra that share corners with three equivalent VC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine VC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. In the second V+4.50+ site, V+4.50+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.09 Å) and three longer (2.10 Å) V–C bond lengths. W2+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent VC6 octahedra, edges with six equivalent VC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.16 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+4.50+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent V+4.50+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent V+4.50+ and three equivalent W2+ atoms to form a mixture of edge and corner-sharing CV3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1685685
- Report Number(s):
- mp-1216466
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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