Materials Data on YTa3O9 by Materials Project

doi:10.17188/1707508

Title: Materials Data on YTa3O9 by Materials Project

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Abstract

YTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Y–O bond distances ranging from 2.43–2.86 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Ta–O bond distances ranging from 1.89–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Y3+ and two Ta5+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2018-07-13

Other Number(s):: mp-1100881

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; YTa3O9; O-Ta-Y

OSTI Identifier:: 1707508

DOI:: https://doi.org/10.17188/1707508

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                    The Materials Project. Materials Data on YTa3O9 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1707508.

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                    The Materials Project. Materials Data on YTa3O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707508

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                    The Materials Project. 2018.  
"Materials Data on YTa3O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707508.  https://www.osti.gov/servlets/purl/1707508. Pub date:Fri Jul 13 00:00:00 EDT 2018

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@article{osti_1707508,

  title        = {Materials Data on YTa3O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Y–O bond distances ranging from 2.43–2.86 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Ta–O bond distances ranging from 1.89–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Y3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.},

  doi          = {10.17188/1707508},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1707508

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