Materials Data on TaCuO3 by Materials Project

doi:10.17188/1290332

Title: Materials Data on TaCuO3 by Materials Project

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Abstract

CuTaO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.83–2.29 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.89–2.16 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ta5+ and one Cu1+ atom to form distorted edge-sharing OTa3Cu tetrahedra. In the second O2- site, O2- is bonded in a bentmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-756050

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; TaCuO3; Cu-O-Ta

OSTI Identifier:: 1290332

DOI:: https://doi.org/10.17188/1290332

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                    The Materials Project. Materials Data on TaCuO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290332.

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                    The Materials Project. Materials Data on TaCuO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290332

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                    The Materials Project. 2020.  
"Materials Data on TaCuO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290332.  https://www.osti.gov/servlets/purl/1290332. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1290332,

  title        = {Materials Data on TaCuO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuTaO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.83–2.29 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.89–2.16 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ta5+ and one Cu1+ atom to form distorted edge-sharing OTa3Cu tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ta5+ and one Cu1+ atom.},

  doi          = {10.17188/1290332},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290332

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