Materials Data on Ti3FeS6 by Materials Project
Ti3FeS6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent TiS6 octahedra, edges with three equivalent TiS6 octahedra, edges with three equivalent FeS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–S bond lengths are 2.45 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent FeS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ti–S bond lengths are 2.45 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Fe–S bond lengths are 2.45 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Fe2+ atom.
- 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:
- 1191822
- Report Number(s):
- mp-16335
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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