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Title: Materials Data on TlFe2S3 by Materials Project

Abstract

Fe2TlS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. Tl1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe+2.50+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe+2.50+ and four equivalent Tl1+ atoms.

Publication Date:
Other Number(s):
mp-1103174
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TlFe2S3; Fe-S-Tl
OSTI Identifier:
1757633
DOI:
https://doi.org/10.17188/1757633

Citation Formats

The Materials Project. Materials Data on TlFe2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757633.
The Materials Project. Materials Data on TlFe2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1757633
The Materials Project. 2020. "Materials Data on TlFe2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1757633. https://www.osti.gov/servlets/purl/1757633. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757633,
title = {Materials Data on TlFe2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2TlS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. Tl1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe+2.50+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe+2.50+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1757633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}