Materials Data on Ba2CaReO6 by Materials Project

doi:10.17188/1281452

Title: Materials Data on Ba2CaReO6 by Materials Project

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Abstract

Ba2CaReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 CaO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 3.00 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.29 Å. Re6+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Re6+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-6635

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; Ba2CaReO6; Ba-Ca-O-Re

OSTI Identifier:: 1281452

DOI:: https://doi.org/10.17188/1281452

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                    The Materials Project. Materials Data on Ba2CaReO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281452.

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                    The Materials Project. Materials Data on Ba2CaReO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281452

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                    The Materials Project. 2020.  
"Materials Data on Ba2CaReO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281452.  https://www.osti.gov/servlets/purl/1281452. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1281452,

  title        = {Materials Data on Ba2CaReO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2CaReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 CaO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 3.00 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.29 Å. Re6+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Re6+ atom.},

  doi          = {10.17188/1281452},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281452

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