Materials Data on YBiO3 by Materials Project

doi:10.17188/1320587

Title: Materials Data on YBiO3 by Materials Project

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Abstract

BiYO3 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 2.37–2.54 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 2.28–2.60 Å. Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form OYBi3 tetrahedra that share corners with twelve OYBi3 tetrahedra and edges with three equivalent OY3Bi tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OYBi3 tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Bi3+ atom to form distorted OY3Bi tetrahedra that share corners with fourteen OY3Bi tetrahedra and edges with four OYBi3 tetrahedra. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mvc-3479

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; YBiO3; Bi-O-Y

OSTI Identifier:: 1320587

DOI:: https://doi.org/10.17188/1320587

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                    The Materials Project. Materials Data on YBiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320587.

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                    The Materials Project. Materials Data on YBiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320587

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                    The Materials Project. 2020.  
"Materials Data on YBiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320587.  https://www.osti.gov/servlets/purl/1320587. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1320587,

  title        = {Materials Data on YBiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiYO3 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 2.37–2.54 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 2.28–2.60 Å. Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form OYBi3 tetrahedra that share corners with twelve OYBi3 tetrahedra and edges with three equivalent OY3Bi tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OYBi3 tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Bi3+ atom to form distorted OY3Bi tetrahedra that share corners with fourteen OY3Bi tetrahedra and edges with four OYBi3 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Bi3+ atom to form a mixture of corner and edge-sharing OY3Bi tetrahedra.},

  doi          = {10.17188/1320587},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1320587

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Materials Data on YBiO3 by Materials Project

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BiYO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.26 Å) and three longer (2.37 Å) Y–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing BiO6 octahedra. There are three shorter (2.32 Å) and three longer (2.50 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Bi3+ atoms.
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Materials Data on YBiO3 by Materials Project

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BiYO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are three shorter (2.22 Å) and two longer (2.36 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Bi3+ atom to formmore »« less
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