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Title: Materials Data on Cs3(FeS2)2 by Materials Project

Abstract

Cs3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.00 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.42–3.84 Å. Fe+2.50+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-667308
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; Cs3(FeS2)2; Cs-Fe-S
OSTI Identifier:
1281493
DOI:
https://doi.org/10.17188/1281493

Citation Formats

The Materials Project. Materials Data on Cs3(FeS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281493.
The Materials Project. Materials Data on Cs3(FeS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1281493
The Materials Project. 2020. "Materials Data on Cs3(FeS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1281493. https://www.osti.gov/servlets/purl/1281493. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281493,
title = {Materials Data on Cs3(FeS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.00 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.42–3.84 Å. Fe+2.50+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms.},
doi = {10.17188/1281493},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}