Materials Data on ThTeWO7 by Materials Project

doi:10.17188/1716899

Title: Materials Data on ThTeWO7 by Materials Project

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Abstract

ThWTeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.79 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of W–O bond distances ranging from 1.81–2.29 Å. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1195400

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; ThTeWO7; O-Te-Th-W

OSTI Identifier:: 1716899

DOI:: https://doi.org/10.17188/1716899

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                    The Materials Project. Materials Data on ThTeWO7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1716899.

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                    The Materials Project. Materials Data on ThTeWO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716899

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                    The Materials Project. 2019.  
"Materials Data on ThTeWO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716899.  https://www.osti.gov/servlets/purl/1716899. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1716899,

  title        = {Materials Data on ThTeWO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThWTeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.79 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of W–O bond distances ranging from 1.81–2.29 Å. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Te4+ atom.},

  doi          = {10.17188/1716899},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1716899

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