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Title: Materials Data on CsFeS2 by Materials Project

Abstract

CsFeS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.87 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing SCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–79°.

Authors:
Publication Date:
Other Number(s):
mp-505632
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; CsFeS2; Cs-Fe-S
OSTI Identifier:
1262658
DOI:
https://doi.org/10.17188/1262658

Citation Formats

The Materials Project. Materials Data on CsFeS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262658.
The Materials Project. Materials Data on CsFeS2 by Materials Project. United States. doi:https://doi.org/10.17188/1262658
The Materials Project. 2020. "Materials Data on CsFeS2 by Materials Project". United States. doi:https://doi.org/10.17188/1262658. https://www.osti.gov/servlets/purl/1262658. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1262658,
title = {Materials Data on CsFeS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsFeS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.87 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing SCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–79°.},
doi = {10.17188/1262658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}