Materials Data on ZrO2 by Materials Project

doi:10.17188/1202679

Title: Materials Data on ZrO2 by Materials Project

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Abstract

ZrO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-2858

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; ZrO2; O-Zr

OSTI Identifier:: 1202679

DOI:: https://doi.org/10.17188/1202679

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                    The Materials Project. Materials Data on ZrO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202679.

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                    The Materials Project. Materials Data on ZrO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202679

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                    The Materials Project. 2020.  
"Materials Data on ZrO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202679.  https://www.osti.gov/servlets/purl/1202679. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1202679,

  title        = {Materials Data on ZrO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.},

  doi          = {10.17188/1202679},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202679

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Materials Data on ZrO2 by Materials Project

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Materials Data on ZrO2 by Materials Project

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ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.

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