Materials Data on TaNb(AgO3)2 by Materials Project

doi:10.17188/1674854

Title: Materials Data on TaNb(AgO3)2 by Materials Project

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Abstract

TaNb(AgO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TaO6 octahedra, and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.02 Å) Nb–O bond lengths. Ag1+ is bonded to twelve O2- atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent NbO6 octahedra. There are four shorter (2.83 Å) and eight longer (2.84 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and fourmore »« less

Publication Date:: 2020-05-04

Other Number(s):: mp-1217907

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ag-Nb-O-Ta; TaNb(AgO3)2; crystal structure

OSTI Identifier:: 1674854

DOI:: https://doi.org/10.17188/1674854

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                    Materials Data on TaNb(AgO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674854.

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                    Materials Data on TaNb(AgO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674854

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                    2020.  
"Materials Data on TaNb(AgO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674854.  https://www.osti.gov/servlets/purl/1674854. Pub date:Mon May 04 04:00:00 UTC 2020

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@article{osti_1674854,

  title        = {Materials Data on TaNb(AgO3)2 by Materials Project},

  
  abstractNote = {TaNb(AgO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TaO6 octahedra, and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.02 Å) Nb–O bond lengths. Ag1+ is bonded to twelve O2- atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent NbO6 octahedra. There are four shorter (2.83 Å) and eight longer (2.84 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and four equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ta5+, one Nb5+, and four equivalent Ag1+ atoms.},

  doi          = {10.17188/1674854},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1674854

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Materials Data on TaNb(AgO3)2 by Materials Project

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