Materials Data on Ba3MoO6 by Materials Project

doi:10.17188/1715144

Title: Materials Data on Ba3MoO6 by Materials Project

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Abstract

Ba3MoO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 3.19 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.54 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one Mo6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1205495

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; Ba3MoO6; Ba-Mo-O

OSTI Identifier:: 1715144

DOI:: https://doi.org/10.17188/1715144

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                    The Materials Project. Materials Data on Ba3MoO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1715144.

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                    The Materials Project. Materials Data on Ba3MoO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715144

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                    The Materials Project. 2020.  
"Materials Data on Ba3MoO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715144.  https://www.osti.gov/servlets/purl/1715144. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1715144,

  title        = {Materials Data on Ba3MoO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3MoO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 3.19 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.54 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one Mo6+ atom.},

  doi          = {10.17188/1715144},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1715144

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