Materials Data on Ba4Ta2TiZnO12 by Materials Project

doi:10.17188/1283131

Title: Materials Data on Ba4Ta2TiZnO12 by Materials Project

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Abstract

Ba4TiTa2ZnO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. 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 TiO6 octahedra, faces with two equivalent ZnO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (1.98 Å) and four longer (2.04 Å) Ti–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent ZnO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 1.94–2.14 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. Themore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-676665

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; Ba4Ta2TiZnO12; Ba-O-Ta-Ti-Zn

OSTI Identifier:: 1283131

DOI:: https://doi.org/10.17188/1283131

Citation Formats


                    The Materials Project. Materials Data on Ba4Ta2TiZnO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283131.

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                    The Materials Project. Materials Data on Ba4Ta2TiZnO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283131

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                    The Materials Project. 2020.  
"Materials Data on Ba4Ta2TiZnO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283131.  https://www.osti.gov/servlets/purl/1283131. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1283131,

  title        = {Materials Data on Ba4Ta2TiZnO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4TiTa2ZnO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. 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 TiO6 octahedra, faces with two equivalent ZnO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (1.98 Å) and four longer (2.04 Å) Ti–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent ZnO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 1.94–2.14 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.13 Å) and two longer (2.22 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Ta5+ atom.},

  doi          = {10.17188/1283131},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1283131

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