Materials Data on BaTaO3 by Materials Project

doi:10.17188/1289517

Title: Materials Data on BaTaO3 by Materials Project

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Abstract

BaTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent TaO6 octahedra. All Ba–O bond lengths are 2.92 Å. Ta4+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-754678

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; BaTaO3; Ba-O-Ta

OSTI Identifier:: 1289517

DOI:: https://doi.org/10.17188/1289517

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                    The Materials Project. Materials Data on BaTaO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289517.

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                    The Materials Project. Materials Data on BaTaO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289517

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                    The Materials Project. 2020.  
"Materials Data on BaTaO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289517.  https://www.osti.gov/servlets/purl/1289517. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1289517,

  title        = {Materials Data on BaTaO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent TaO6 octahedra. All Ba–O bond lengths are 2.92 Å. Ta4+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms.},

  doi          = {10.17188/1289517},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289517

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