Materials Data on YAgO3 by Materials Project

doi:10.17188/1320583

Title: Materials Data on YAgO3 by Materials Project

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Abstract

YAgO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.41 Å. Ag3+ is bonded to five O2- atoms to form corner-sharing AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.02–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ag3+ atoms to form OYAg3 trigonal pyramids that share corners with six equivalent OY3Ag tetrahedra, corners with six OYAg3 trigonal pyramids, and edges with three equivalent OY3Ag tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ag3+ atoms to form OYAg3 trigonal pyramids that share corners with six equivalent OY3Ag tetrahedra, corners with six equivalent OYAg3 trigonal pyramids, and edges with three equivalent OY3Ag tetrahedra. In the third O2- site, O2- is bonded to threemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mvc-3470

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; YAgO3; Ag-O-Y

OSTI Identifier:: 1320583

DOI:: https://doi.org/10.17188/1320583

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                    The Materials Project. Materials Data on YAgO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320583.

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                    The Materials Project. Materials Data on YAgO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320583

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                    The Materials Project. 2020.  
"Materials Data on YAgO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320583.  https://www.osti.gov/servlets/purl/1320583. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1320583,

  title        = {Materials Data on YAgO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YAgO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.41 Å. Ag3+ is bonded to five O2- atoms to form corner-sharing AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.02–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ag3+ atoms to form OYAg3 trigonal pyramids that share corners with six equivalent OY3Ag tetrahedra, corners with six OYAg3 trigonal pyramids, and edges with three equivalent OY3Ag tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ag3+ atoms to form OYAg3 trigonal pyramids that share corners with six equivalent OY3Ag tetrahedra, corners with six equivalent OYAg3 trigonal pyramids, and edges with three equivalent OY3Ag tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ag3+ atom to form distorted OY3Ag tetrahedra that share corners with ten OY3Ag tetrahedra, corners with four equivalent OYAg3 trigonal pyramids, edges with three equivalent OY3Ag tetrahedra, and an edgeedge with one OYAg3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ag3+ atom to form OY3Ag tetrahedra that share corners with ten OY3Ag tetrahedra, corners with two equivalent OYAg3 trigonal pyramids, edges with three equivalent OY3Ag tetrahedra, and edges with two equivalent OYAg3 trigonal pyramids.},

  doi          = {10.17188/1320583},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1320583

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