Materials Data on Ta4FeS8 by Materials Project
Ta4FeS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with four equivalent FeS6 octahedra and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.45 Å) and four longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with six equivalent TaS6 pentagonal pyramids and faces with two equivalent FeS6 octahedra. All Ta–S bond lengths are 2.46 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.50+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.
- 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:
- 1267892
- Report Number(s):
- mp-554416
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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