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Title: Materials Data on TlFeBr3 by Materials Project

Abstract

FeTlBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six Br1- atoms to form edge-sharing FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.54–2.70 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.38–3.61 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe2+ and four equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Fe2+ and one Tl1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504821
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; TlFeBr3; Br-Fe-Tl
OSTI Identifier:
1262076
DOI:
10.17188/1262076

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TlFeBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262076.
Persson, Kristin, & Project, Materials. Materials Data on TlFeBr3 by Materials Project. United States. doi:10.17188/1262076.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TlFeBr3 by Materials Project". United States. doi:10.17188/1262076. https://www.osti.gov/servlets/purl/1262076. Pub date:Tue Jul 21 00:00:00 EDT 2020
@article{osti_1262076,
title = {Materials Data on TlFeBr3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FeTlBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six Br1- atoms to form edge-sharing FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.54–2.70 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.38–3.61 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe2+ and four equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Fe2+ and one Tl1+ atom.},
doi = {10.17188/1262076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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