Materials Data on BaCaLaBiO6 by Materials Project

doi:10.17188/1207705

Title: Materials Data on BaCaLaBiO6 by Materials Project

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Abstract

BaCaLaBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 LaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.04 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.21 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent BiO6 octahedra. All La–O bond lengths are 3.04 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent CaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengthsmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-39886

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; BaCaLaBiO6; Ba-Bi-Ca-La-O

OSTI Identifier:: 1207705

DOI:: https://doi.org/10.17188/1207705

Citation Formats


                    The Materials Project. Materials Data on BaCaLaBiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207705.

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                    The Materials Project. Materials Data on BaCaLaBiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207705

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                    The Materials Project. 2020.  
"Materials Data on BaCaLaBiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207705.  https://www.osti.gov/servlets/purl/1207705. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1207705,

  title        = {Materials Data on BaCaLaBiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCaLaBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 LaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.04 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.21 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent BiO6 octahedra. All La–O bond lengths are 3.04 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent CaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Ca2+, two equivalent La3+, and one Bi5+ atom.},

  doi          = {10.17188/1207705},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207705

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