U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K4Ta2S11 by Materials Project
Abstract
K4Ta2S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.21–3.35 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.18–3.75 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.13–3.32 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.19–3.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.27–2.85 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal bipyramidal geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.28–2.81 Å. There are eleven inequivalent S+1.27- sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-18664
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K4Ta2S11; K-S-Ta
- OSTI Identifier:
- 1193325
- DOI:
- https://doi.org/10.17188/1193325
Citation Formats
The Materials Project. Materials Data on K4Ta2S11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193325.
The Materials Project. Materials Data on K4Ta2S11 by Materials Project. United States. doi:https://doi.org/10.17188/1193325
The Materials Project. 2020.
"Materials Data on K4Ta2S11 by Materials Project". United States. doi:https://doi.org/10.17188/1193325. https://www.osti.gov/servlets/purl/1193325. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1193325,
title = {Materials Data on K4Ta2S11 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Ta2S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.21–3.35 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.18–3.75 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.13–3.32 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.19–3.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.27–2.85 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal bipyramidal geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.28–2.81 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the second S+1.27- site, S+1.27- is bonded to four K1+ and one Ta5+ atom to form distorted edge-sharing SK4Ta square pyramids. In the third S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the sixth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one S+1.27- atom. In the seventh S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.10 Å. In the ninth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the tenth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to one K1+, one Ta5+, and one S+1.27- atom.},
doi = {10.17188/1193325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}