Materials Data on Ba4Na(BiO4)3 by Materials Project

doi:10.17188/1270818

Title: Materials Data on Ba4Na(BiO4)3 by Materials Project

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Abstract

NaBa4(BiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-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 BiO6 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 O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent BiO6 octahedra. All Ba–O bond lengths are 3.08 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Ba2+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to fourmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-559352

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; Ba4Na(BiO4)3; Ba-Bi-Na-O

OSTI Identifier:: 1270818

DOI:: https://doi.org/10.17188/1270818

Citation Formats


                    The Materials Project. Materials Data on Ba4Na(BiO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270818.

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                    The Materials Project. Materials Data on Ba4Na(BiO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270818

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                    The Materials Project. 2020.  
"Materials Data on Ba4Na(BiO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270818.  https://www.osti.gov/servlets/purl/1270818. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1270818,

  title        = {Materials Data on Ba4Na(BiO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBa4(BiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-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 BiO6 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 O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent BiO6 octahedra. All Ba–O bond lengths are 3.08 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Ba2+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Bi5+ atoms.},

  doi          = {10.17188/1270818},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270818

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