Materials Data on Ta9(FeS3)2 by Materials Project
Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.49 Å. There are one shorter (2.42 Å) and two longer (2.55 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.52 Å) and one longer (2.56 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six equivalent Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a 4-coordinate geometry to four Ta 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:
- 1277821
- Report Number(s):
- mp-615821
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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