Materials Data on Ba3Ta2CdO9 by Materials Project

doi:10.17188/1268028

Title: Materials Data on Ba3Ta2CdO9 by Materials Project

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Abstract

Ba3Ta2CdO9 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 BaO12 cuboctahedra, faces with three equivalent CdO6 octahedra, and faces with five equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.06 Å. 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 equivalent BaO12 cuboctahedra, faces with two equivalent CdO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.94 Å) and six longer (2.98 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CdO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.93 Å) and three longer (2.12 Å) Ta–O bond lengths. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share cornersmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-554669

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; Ba3Ta2CdO9; Ba-Cd-O-Ta

OSTI Identifier:: 1268028

DOI:: https://doi.org/10.17188/1268028

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                    The Materials Project. Materials Data on Ba3Ta2CdO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268028.

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                    The Materials Project. Materials Data on Ba3Ta2CdO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268028

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                    The Materials Project. 2020.  
"Materials Data on Ba3Ta2CdO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268028.  https://www.osti.gov/servlets/purl/1268028. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1268028,

  title        = {Materials Data on Ba3Ta2CdO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Ta2CdO9 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 BaO12 cuboctahedra, faces with three equivalent CdO6 octahedra, and faces with five equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.06 Å. 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 equivalent BaO12 cuboctahedra, faces with two equivalent CdO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.94 Å) and six longer (2.98 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CdO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.93 Å) and three longer (2.12 Å) Ta–O bond lengths. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cd–O bond lengths are 2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ta5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1268028},

  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/10.17188/1268028

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