Materials Data on Ta6S by Materials Project
Ta6S crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. There are one shorter (2.98 Å) and one longer (3.01 Å) Ta–Ta bond lengths. The Ta–S bond length is 2.55 Å. In the second Ta site, Ta is bonded in a water-like geometry to two equivalent Ta and two equivalent S atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Ta–Ta bond lengths. There are one shorter (2.46 Å) and one longer (2.56 Å) Ta–S bond lengths. In the third Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. There are one shorter (3.01 Å) and one longer (3.02 Å) Ta–Ta bond lengths. The Ta–S bond length is 2.51 Å. In the fourth Ta site, Ta is bonded in a water-like geometry to two equivalent Ta and two equivalent S atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Ta–Ta bond lengths. There are one shorter (2.48 Å) and one longer (2.49 Å) Ta–S bond lengths. In the fifth Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. There are one shorter (2.98 Å) and one longer (3.00 Å) Ta–Ta bond lengths. The Ta–S bond length is 2.49 Å. In the sixth Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner and face-sharing TaTa12 cuboctahedra. Both Ta–Ta bond lengths are 2.66 Å. S is bonded in a 7-coordinate geometry to seven 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:
- 1201687
- Report Number(s):
- mp-27467
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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