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Title: Materials Data on TlFeO2 by Materials Project

Abstract

FeTlO2 is Cuprite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.87 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Tl1+ and twelve O2- atoms. There are one shorter (3.65 Å) and three longer (3.76 Å) Tl–Tl bond lengths. There are a spread of Tl–O bond distances ranging from 3.55–3.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ and six equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ and six equivalent Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1178920
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; TlFeO2; Fe-O-Tl
OSTI Identifier:
1672166
DOI:
https://doi.org/10.17188/1672166

Citation Formats

The Materials Project. Materials Data on TlFeO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672166.
The Materials Project. Materials Data on TlFeO2 by Materials Project. United States. doi:https://doi.org/10.17188/1672166
The Materials Project. 2020. "Materials Data on TlFeO2 by Materials Project". United States. doi:https://doi.org/10.17188/1672166. https://www.osti.gov/servlets/purl/1672166. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672166,
title = {Materials Data on TlFeO2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeTlO2 is Cuprite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.87 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Tl1+ and twelve O2- atoms. There are one shorter (3.65 Å) and three longer (3.76 Å) Tl–Tl bond lengths. There are a spread of Tl–O bond distances ranging from 3.55–3.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ and six equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ and six equivalent Tl1+ atoms.},
doi = {10.17188/1672166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}