Materials Data on TlO2 by Materials Project

doi:10.17188/1662367

Title: Materials Data on TlO2 by Materials Project

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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.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1188665

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; TlO2; O-Tl

OSTI Identifier:: 1662367

DOI:: https://doi.org/10.17188/1662367

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                    The Materials Project. Materials Data on TlO2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662367.

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                    The Materials Project. Materials Data on TlO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662367

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1662367

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