Materials Data on Y3TaO7 by Materials Project

doi:10.17188/1714806

Title: Materials Data on Y3TaO7 by Materials Project

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Abstract

Y3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.63 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Y–O bond distances ranging from 2.21–2.50 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with four equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1190968

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; Y3TaO7; O-Ta-Y

OSTI Identifier:: 1714806

DOI:: https://doi.org/10.17188/1714806

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                    The Materials Project. Materials Data on Y3TaO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1714806.

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                    The Materials Project. Materials Data on Y3TaO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1714806

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                    The Materials Project. 2020.  
"Materials Data on Y3TaO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1714806.  https://www.osti.gov/servlets/purl/1714806. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1714806,

  title        = {Materials Data on Y3TaO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.63 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Y–O bond distances ranging from 2.21–2.50 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with four equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.},

  doi          = {10.17188/1714806},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1714806

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