Materials Data on Ba2NaReO6 by Materials Project

doi:10.17188/1283448

Title: Materials Data on Ba2NaReO6 by Materials Project

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Abstract

Ba2NaReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 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 Na–O bond lengths are 2.31 Å. 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 NaO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.98 Å. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Ba2+, and one Re7+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-6798

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; Ba2NaReO6; Ba-Na-O-Re

OSTI Identifier:: 1283448

DOI:: https://doi.org/10.17188/1283448

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                    The Materials Project. Materials Data on Ba2NaReO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283448.

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                    The Materials Project. Materials Data on Ba2NaReO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283448

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                    The Materials Project. 2020.  
"Materials Data on Ba2NaReO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283448.  https://www.osti.gov/servlets/purl/1283448. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1283448,

  title        = {Materials Data on Ba2NaReO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2NaReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 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 Na–O bond lengths are 2.31 Å. 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 NaO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.98 Å. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Ba2+, and one Re7+ atom.},

  doi          = {10.17188/1283448},

  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/10.17188/1283448

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