Materials Data on Ba3CaNb2O9 by Materials Project

doi:10.17188/1680511

Title: Materials Data on Ba3CaNb2O9 by Materials Project

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Abstract

Ba3CaNb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.95 Å) and six longer (3.00 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Ca–O bond lengths are 2.29 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1214569

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; Ba3CaNb2O9; Ba-Ca-Nb-O

OSTI Identifier:: 1680511

DOI:: https://doi.org/10.17188/1680511

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                    The Materials Project. Materials Data on Ba3CaNb2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680511.

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                    The Materials Project. Materials Data on Ba3CaNb2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680511

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                    The Materials Project. 2020.  
"Materials Data on Ba3CaNb2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680511.  https://www.osti.gov/servlets/purl/1680511. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1680511,

  title        = {Materials Data on Ba3CaNb2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3CaNb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.95 Å) and six longer (3.00 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Ca–O bond lengths are 2.29 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.94 Å) and three longer (2.14 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1680511},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680511

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