Materials Data on ZrO2 by Materials Project

doi:10.17188/1679005

Title: Materials Data on ZrO2 by Materials Project

Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: The Materials Project

Publication Date:: 2019-07-02

Other Number(s):: mp-1245318

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:: 1679005

DOI:: https://doi.org/10.17188/1679005

Citation Formats


                    The Materials Project. Materials Data on ZrO2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1679005.

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                    The Materials Project. Materials Data on ZrO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679005

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                    The Materials Project. 2019.  
"Materials Data on ZrO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679005.  https://www.osti.gov/servlets/purl/1679005. Pub date:Tue Jul 02 00:00:00 EDT 2019

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@article{osti_1679005,

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

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1679005},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1679005

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Works referenced in this record:

Study of Ni and Pt catalysts supported on α-Al2O3 and ZrO2 applied in methane reforming with CO2
journal, January 2007

Pompeo, Francisco; Nichio, Nora N.; Souza, Mariana M. V. M.
Applied Catalysis A: General, Vol. 316, Issue 2
https://doi.org/10.1016/j.apcata.2006.09.007

The effect of potassium on the activity and stability of Ni–MgO–ZrO2 catalysts for the dry reforming of methane to give synthesis gas
journal, December 2011

Nagaraja, Bhari Mallanna; Bulushev, Dmitri A.; Beloshapkin, Sergey
Catalysis Today, Vol. 178, Issue 1
https://doi.org/10.1016/j.cattod.2011.08.040

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on ZrO2 by Materials Project

Dataset The Materials Project

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

Dataset The Materials Project

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

Dataset The Materials Project

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

Dataset The Materials Project

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

Dataset The Materials Project

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.

Similar Records

Title: Materials Data on ZrO2 by Materials Project

Abstract

Citation Formats

Study of Ni and Pt catalysts supported on α-Al2O3 and ZrO2 applied in methane reforming with CO2 journal, January 2007

The effect of potassium on the activity and stability of Ni–MgO–ZrO2 catalysts for the dry reforming of methane to give synthesis gas journal, December 2011

Study of Ni and Pt catalysts supported on α-Al2O3 and ZrO2 applied in methane reforming with CO2
journal, January 2007

The effect of potassium on the activity and stability of Ni–MgO–ZrO2 catalysts for the dry reforming of methane to give synthesis gas
journal, December 2011