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Title: Materials Data on Tl2Fe2(SO4)3 by Materials Project

Abstract

Fe2Tl2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) Fe–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.52 Å. S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Tl1+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, three Tl1+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Tl1+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Tl1+, and one S+5.33+ atom.« less

Publication Date:
Other Number(s):
mp-1208266
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; Tl2Fe2(SO4)3; Fe-O-S-Tl
OSTI Identifier:
1726817
DOI:
https://doi.org/10.17188/1726817

Citation Formats

The Materials Project. Materials Data on Tl2Fe2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726817.
The Materials Project. Materials Data on Tl2Fe2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1726817
The Materials Project. 2020. "Materials Data on Tl2Fe2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1726817. https://www.osti.gov/servlets/purl/1726817. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1726817,
title = {Materials Data on Tl2Fe2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Tl2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) Fe–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.52 Å. S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Tl1+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, three Tl1+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Tl1+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Tl1+, and one S+5.33+ atom.},
doi = {10.17188/1726817},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}