DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Tl2Fe3Se4 by Materials Project

Abstract

Fe3Tl2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the third Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.47 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spreadmore » of Tl–Se bond distances ranging from 3.41–3.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675391
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; Tl2Fe3Se4; Fe-Se-Tl
OSTI Identifier:
1282685
DOI:
https://doi.org/10.17188/1282685

Citation Formats

The Materials Project. Materials Data on Tl2Fe3Se4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282685.
The Materials Project. Materials Data on Tl2Fe3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1282685
The Materials Project. 2020. "Materials Data on Tl2Fe3Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1282685. https://www.osti.gov/servlets/purl/1282685. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1282685,
title = {Materials Data on Tl2Fe3Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3Tl2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the third Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.47 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.41–3.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms.},
doi = {10.17188/1282685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}