Materials Data on Tl2WO4 by Materials Project

doi:10.17188/1194347

Title: Materials Data on Tl2WO4 by Materials Project

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Abstract

Tl2WO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All W–O bond lengths are 1.82 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted single-bond geometry to one O2- atom. The Tl–O bond length is 2.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.98 Å. In the third Tl1+ site, Tl1+ is bonded to six equivalent O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent WO4 tetrahedra. All Tl–O bond lengths are 2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Tl1+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-19341

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; Tl2WO4; O-Tl-W

OSTI Identifier:: 1194347

DOI:: https://doi.org/10.17188/1194347

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                    The Materials Project. Materials Data on Tl2WO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194347.

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                    The Materials Project. Materials Data on Tl2WO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194347

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                    The Materials Project. 2020.  
"Materials Data on Tl2WO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194347.  https://www.osti.gov/servlets/purl/1194347. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1194347,

  title        = {Materials Data on Tl2WO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl2WO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All W–O bond lengths are 1.82 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted single-bond geometry to one O2- atom. The Tl–O bond length is 2.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.98 Å. In the third Tl1+ site, Tl1+ is bonded to six equivalent O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent WO4 tetrahedra. All Tl–O bond lengths are 2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Tl1+ atom.},

  doi          = {10.17188/1194347},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1194347

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