Materials Data on Cd4MoW3O16 by Materials Project

doi:10.17188/1747799

Title: Materials Data on Cd4MoW3O16 by Materials Project

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Abstract

W3MoCd4O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.84–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedramore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1226936

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; Cd4MoW3O16; Cd-Mo-O-W

OSTI Identifier:: 1747799

DOI:: https://doi.org/10.17188/1747799

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                    The Materials Project. Materials Data on Cd4MoW3O16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747799.

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                    The Materials Project. Materials Data on Cd4MoW3O16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747799

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                    The Materials Project. 2020.  
"Materials Data on Cd4MoW3O16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747799.  https://www.osti.gov/servlets/purl/1747799. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1747799,

  title        = {Materials Data on Cd4MoW3O16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W3MoCd4O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.84–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with six WO6 octahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Cd–O bond distances ranging from 2.24–2.49 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with six WO6 octahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cd–O bond distances ranging from 2.27–2.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Mo6+, and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cd2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Mo6+, and one Cd2+ atom.},

  doi          = {10.17188/1747799},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1747799

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