U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3TaS4 by Materials Project
Abstract
K3TaS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.69 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.78 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the second S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form edge-sharing SK5Ta octahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom.
- Publication Date:
- Other Number(s):
- mp-18148
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; K-S-Ta; K3TaS4; crystal structure
- OSTI Identifier:
- 1192930
- DOI:
- https://doi.org/10.17188/1192930
Citation Formats
Materials Data on K3TaS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192930.
Materials Data on K3TaS4 by Materials Project. United States. doi:https://doi.org/10.17188/1192930
2020.
"Materials Data on K3TaS4 by Materials Project". United States. doi:https://doi.org/10.17188/1192930. https://www.osti.gov/servlets/purl/1192930. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192930,
title = {Materials Data on K3TaS4 by Materials Project},
abstractNote = {K3TaS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.69 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.78 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the second S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form edge-sharing SK5Ta octahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom.},
doi = {10.17188/1192930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}