Materials Data on Mg3WO4 by Materials Project

doi:10.17188/1746754

Title: Materials Data on Mg3WO4 by Materials Project

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Abstract

Mg3WO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent WO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.22 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent W2+ atoms to form OMg4W2 octahedra that share corners with six equivalent OMg4W2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.22 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1099244

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; Mg3WO4; Mg-O-W

OSTI Identifier:: 1746754

DOI:: https://doi.org/10.17188/1746754

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                    The Materials Project. Materials Data on Mg3WO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746754.

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                    The Materials Project. Materials Data on Mg3WO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746754

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                    The Materials Project. 2020.  
"Materials Data on Mg3WO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746754.  https://www.osti.gov/servlets/purl/1746754. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1746754,

  title        = {Materials Data on Mg3WO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3WO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent WO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.22 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent W2+ atoms to form OMg4W2 octahedra that share corners with six equivalent OMg4W2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.22 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing OMg4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing OMg4W2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1746754},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746754

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