Materials Data on YTa7O19 by Materials Project

doi:10.17188/1301019

Title: Materials Data on YTa7O19 by Materials Project

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Abstract

YTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.41 Å) and two longer (2.64 Å) Y–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.46 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-772036

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; YTa7O19; O-Ta-Y

OSTI Identifier:: 1301019

DOI:: https://doi.org/10.17188/1301019

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                    The Materials Project. Materials Data on YTa7O19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301019.

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                    The Materials Project. Materials Data on YTa7O19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301019

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                    The Materials Project. 2020.  
"Materials Data on YTa7O19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301019.  https://www.osti.gov/servlets/purl/1301019. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1301019,

  title        = {Materials Data on YTa7O19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.41 Å) and two longer (2.64 Å) Y–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.46 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three equivalent Ta5+ atoms.},

  doi          = {10.17188/1301019},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1301019

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