Materials Data on CeTl(WO4)2 by Materials Project

doi:10.17188/1748629

Title: Materials Data on CeTl(WO4)2 by Materials Project

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Abstract

CeTl(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded to four O2- atoms to form distorted CeO4 tetrahedra that share corners with two equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ce–O bond distances ranging from 2.29–2.35 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CeO4 tetrahedra and an edgeedge with one CeO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.84–2.27 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.34 Å. Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.64–3.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1213946

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; CeTl(WO4)2; Ce-O-Tl-W

OSTI Identifier:: 1748629

DOI:: https://doi.org/10.17188/1748629

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                    The Materials Project. Materials Data on CeTl(WO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748629.

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                    The Materials Project. Materials Data on CeTl(WO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748629

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                    The Materials Project. 2020.  
"Materials Data on CeTl(WO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748629.  https://www.osti.gov/servlets/purl/1748629. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1748629,

  title        = {Materials Data on CeTl(WO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeTl(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded to four O2- atoms to form distorted CeO4 tetrahedra that share corners with two equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ce–O bond distances ranging from 2.29–2.35 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CeO4 tetrahedra and an edgeedge with one CeO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.84–2.27 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.34 Å. Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.64–3.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded to one Ce3+ and three W6+ atoms to form distorted edge-sharing OCeW3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+, one W6+, and two equivalent Tl1+ atoms.},

  doi          = {10.17188/1748629},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748629

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