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Title: 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 » S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Fe+2.50+ atoms.« less

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}
}