Materials Data on K3(FeS2)2 by Materials Project
Abstract
K3Fe2S4 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 six S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.59 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent KS6 octahedra. There are a spread of K–S bond distances ranging from 3.12–3.32 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent KS6 octahedra, an edgeedge with one KS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–64°. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Fe+2.50+ atoms. In the third S2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541447
- 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; K3(FeS2)2; Fe-K-S
- OSTI Identifier:
- 1265113
- DOI:
- https://doi.org/10.17188/1265113
Citation Formats
The Materials Project. Materials Data on K3(FeS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1265113.
The Materials Project. Materials Data on K3(FeS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1265113
The Materials Project. 2020.
"Materials Data on K3(FeS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1265113. https://www.osti.gov/servlets/purl/1265113. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1265113,
title = {Materials Data on K3(FeS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Fe2S4 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 six S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.59 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent KS6 octahedra. There are a spread of K–S bond distances ranging from 3.12–3.32 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent KS6 octahedra, an edgeedge with one KS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–64°. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Fe+2.50+ atoms.},
doi = {10.17188/1265113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}