Materials Data on Tl2O3 by Materials Project

doi:10.17188/1284046

Title: Materials Data on Tl2O3 by Materials Project

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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:: The Materials Project

Publication Date:: 2020-07-20

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

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                    The Materials Project. Materials Data on Tl2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284046.

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                    The Materials Project. Materials Data on Tl2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284046

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1284046

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