Materials Data on YTa3O9 by Materials Project

doi:10.17188/1288617

Title: Materials Data on YTa3O9 by Materials Project

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Abstract

YTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.50 Å. There are two 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 31–50°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ta–O bond distances ranging from 1.86–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-752515

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:: 1288617

DOI:: https://doi.org/10.17188/1288617

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                    The Materials Project. Materials Data on YTa3O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288617.

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                    The Materials Project. Materials Data on YTa3O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288617

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                    The Materials Project. 2020.  
"Materials Data on YTa3O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288617.  https://www.osti.gov/servlets/purl/1288617. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288617,

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

  author       = {The Materials Project},

  abstractNote = {YTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.50 Å. There are two 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 31–50°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ta–O bond distances ranging from 1.86–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1288617},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1288617

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