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Title: Materials Data on Tl2O3 by Materials Project

Abstract

Tl2O3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tl2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are three shorter (2.21 Å) and three longer (2.55 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.19–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Tl3+ atoms. In the second O2- site, O2- is bonded to six Tl3+ atoms to form edge-sharing OTl6 octahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four equivalent Tl3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-684956
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; Tl2O3; O-Tl
OSTI Identifier:
1284046
DOI:
https://doi.org/10.17188/1284046

Citation Formats

The Materials Project. Materials Data on Tl2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284046.
The Materials Project. Materials Data on Tl2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1284046
The Materials Project. 2020. "Materials Data on Tl2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1284046. https://www.osti.gov/servlets/purl/1284046. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1284046,
title = {Materials Data on Tl2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2O3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tl2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are three shorter (2.21 Å) and three longer (2.55 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.19–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Tl3+ atoms. In the second O2- site, O2- is bonded to six Tl3+ atoms to form edge-sharing OTl6 octahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four equivalent Tl3+ atoms.},
doi = {10.17188/1284046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}