Materials Data on Fe3W3C by Materials Project
Fe3W3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 8-coordinate geometry to six Fe and two equivalent C atoms. There are two shorter (2.71 Å) and four longer (2.73 Å) W–Fe bond lengths. Both W–C bond lengths are 2.14 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to six equivalent W and six Fe atoms. There are three shorter (2.36 Å) and three longer (2.42 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share edges with six equivalent CW6 octahedra and faces with six equivalent FeFe6W6 cuboctahedra. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with six equivalent CW6 octahedra and edges with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.
- 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:
- 1195851
- Report Number(s):
- mp-20696
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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