U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KAg5S3 by Materials Project
Abstract
KAg5S3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form face-sharing KS6 octahedra. There are three shorter (3.27 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded to six equivalent S2- atoms to form face-sharing KS6 octahedra. All K–S bond lengths are 3.28 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.42 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.77 Å. There are three inequivalent S2- sites. In the first S2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-28468
- 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; KAg5S3; Ag-K-S
- OSTI Identifier:
- 1202566
- DOI:
- https://doi.org/10.17188/1202566
Citation Formats
The Materials Project. Materials Data on KAg5S3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202566.
The Materials Project. Materials Data on KAg5S3 by Materials Project. United States. doi:https://doi.org/10.17188/1202566
The Materials Project. 2020.
"Materials Data on KAg5S3 by Materials Project". United States. doi:https://doi.org/10.17188/1202566. https://www.osti.gov/servlets/purl/1202566. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1202566,
title = {Materials Data on KAg5S3 by Materials Project},
author = {The Materials Project},
abstractNote = {KAg5S3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form face-sharing KS6 octahedra. There are three shorter (3.27 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded to six equivalent S2- atoms to form face-sharing KS6 octahedra. All K–S bond lengths are 3.28 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.42 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.77 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms.},
doi = {10.17188/1202566},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}