Materials Data on ZrO2 by Materials Project

doi:10.17188/1303792

Title: Materials Data on ZrO2 by Materials Project

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Abstract

ZrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.11 Å) and four longer (2.13 Å) Zr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometrymore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-775935

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:: 1303792

DOI:: https://doi.org/10.17188/1303792

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                    The Materials Project. Materials Data on ZrO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303792.

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                    The Materials Project. Materials Data on ZrO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1303792

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                    The Materials Project. 2020.  
"Materials Data on ZrO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1303792.  https://www.osti.gov/servlets/purl/1303792. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1303792,

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

  author       = {The Materials Project},

  abstractNote = {ZrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.11 Å) and four longer (2.13 Å) Zr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms.},

  doi          = {10.17188/1303792},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1303792

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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.
Materials Data on ZrO2 by Materials Project

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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.
Materials Data on ZrO2 by Materials Project

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ZrO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zr–O bond lengths are 2.23 Å. O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
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.

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