Materials Data on HfZrO4 by Materials Project

doi:10.17188/1289648

Title: Materials Data on HfZrO4 by Materials Project

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Abstract

HfZrO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Hf4+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.05 Å) and four longer (2.42 Å) Hf–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.13 Å) and four longer (2.35 Å) Zr–O bond lengths. O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Zr2 tetrahedra.

Publication Date:: 2020-07-22

Other Number(s):: mp-754964

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; Hf-O-Zr; HfZrO4; crystal structure

OSTI Identifier:: 1289648

DOI:: https://doi.org/10.17188/1289648

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                    Materials Data on HfZrO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289648.

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                    Materials Data on HfZrO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289648

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                    2020.  
"Materials Data on HfZrO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289648.  https://www.osti.gov/servlets/purl/1289648. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289648,

  title        = {Materials Data on HfZrO4 by Materials Project},

  
  abstractNote = {HfZrO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Hf4+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.05 Å) and four longer (2.42 Å) Hf–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.13 Å) and four longer (2.35 Å) Zr–O bond lengths. O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Zr2 tetrahedra.},

  doi          = {10.17188/1289648},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289648

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