Materials Data on ThTe2WO9 by Materials Project

doi:10.17188/1688183

Title: Materials Data on ThTe2WO9 by Materials Project

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Abstract

ThWTe2O9 crystallizes in the tetragonal I4_1/a 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 2.26–2.66 Å. W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.96 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Th4+, one W6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+, one W6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Te4+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1194639

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; ThTe2WO9; O-Te-Th-W

OSTI Identifier:: 1688183

DOI:: https://doi.org/10.17188/1688183

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                    The Materials Project. Materials Data on ThTe2WO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688183.

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                    The Materials Project. Materials Data on ThTe2WO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688183

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                    The Materials Project. 2020.  
"Materials Data on ThTe2WO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688183.  https://www.osti.gov/servlets/purl/1688183. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1688183,

  title        = {Materials Data on ThTe2WO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThWTe2O9 crystallizes in the tetragonal I4_1/a 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 2.26–2.66 Å. W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.96 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Th4+, one W6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+, one W6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar 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 3-coordinate geometry to one Th4+ and two equivalent Te4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Th4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom.},

  doi          = {10.17188/1688183},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688183

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