Title: Materials Data on TlFeSe2 by Materials Project

Abstract

TlFeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Fe–Se bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.70 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.

Publication Date:
Other Number(s):
mp-9810
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; crystal structure; Fe-Se-Tl; TlFeSe2
OSTI Identifier:
1316305
DOI:
https://doi.org/10.17188/1316305

Citation Formats

Materials Data on TlFeSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316305.
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Materials Data on TlFeSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1316305
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2020. "Materials Data on TlFeSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1316305. https://www.osti.gov/servlets/purl/1316305. Pub date:Tue Jul 14 20:00:00 EDT 2020
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@article{osti_1316305,
title = {Materials Data on TlFeSe2 by Materials Project},
abstractNote = {TlFeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Fe–Se bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.70 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1316305},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1316305
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