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Title: Materials Data on TlO2 by Materials Project

Abstract

TlO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form edge-sharing TlO6 octahedra. There are four shorter (2.24 Å) and two longer (2.32 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded to six O atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Tl–O bond distances ranging from 2.21–2.36 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Tl atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Tl atoms.

Publication Date:
Other Number(s):
mp-1188665
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; TlO2; O-Tl
OSTI Identifier:
1662367
DOI:
https://doi.org/10.17188/1662367

Citation Formats

The Materials Project. Materials Data on TlO2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662367.
The Materials Project. Materials Data on TlO2 by Materials Project. United States. doi:https://doi.org/10.17188/1662367
The Materials Project. 2019. "Materials Data on TlO2 by Materials Project". United States. doi:https://doi.org/10.17188/1662367. https://www.osti.gov/servlets/purl/1662367. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1662367,
title = {Materials Data on TlO2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form edge-sharing TlO6 octahedra. There are four shorter (2.24 Å) and two longer (2.32 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded to six O atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Tl–O bond distances ranging from 2.21–2.36 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Tl atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Tl atoms.},
doi = {10.17188/1662367},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}