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

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 3.55–3.62 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.

Publication Date:
Other Number(s):
mp-18828
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; TlFeO2; Fe-O-Tl
OSTI Identifier:
1193532
DOI:
https://doi.org/10.17188/1193532

Citation Formats

The Materials Project. Materials Data on TlFeO2 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1193532.
The Materials Project. Materials Data on TlFeO2 by Materials Project. United States. doi:https://doi.org/10.17188/1193532
The Materials Project. 2015. "Materials Data on TlFeO2 by Materials Project". United States. doi:https://doi.org/10.17188/1193532. https://www.osti.gov/servlets/purl/1193532. Pub date:Tue Jul 14 00:00:00 EDT 2015
@article{osti_1193532,
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 3.55–3.62 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 = {10.17188/1193532},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {7}
}