Materials Data on ZrO2 by Materials Project

doi:10.17188/1290180

Title: Materials Data on ZrO2 by Materials Project

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Abstract

ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.

Publication Date:: 2020-07-22

Other Number(s):: mp-755759

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; O-Zr; ZrO2; crystal structure

OSTI Identifier:: 1290180

DOI:: https://doi.org/10.17188/1290180

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                    Materials Data on ZrO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290180.

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                    Materials Data on ZrO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290180

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                    2020.  
"Materials Data on ZrO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290180.  https://www.osti.gov/servlets/purl/1290180. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1290180,

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

  
  abstractNote = {ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.},

  doi          = {10.17188/1290180},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1290180

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Materials Data on ZrO2 by Materials Project

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ZrO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are four shorter (2.10 Å) and two longer (2.18 Å) Zr–O bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
Materials Data on ZrO2 by Materials Project

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ZrO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZrO6 pentagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.
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.
Materials Data on ZrO2 by Materials Project

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ZrO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Zr–O bond distances ranging from 2.01–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.95–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2-more »« less
Materials Data on ZrO2 by Materials Project

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ZrO2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.09 Å) and four longer (2.44 Å) Zr–O bond lengths. O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.

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