Materials Data on KTaS5 by Materials Project
KTaS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.34–3.80 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.30–3.64 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.67 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.48–2.66 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the second S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to one K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.20- 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:
- 1205579
- Report Number(s):
- mp-31308
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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