Materials Data on HfZrO4 by Materials Project

doi:10.17188/1289441

Title: Materials Data on HfZrO4 by Materials Project

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Abstract

HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with eight equivalent ZrO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Hf–O bond lengths are 2.10 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight equivalent HfO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom.

Publication Date:: 2020-07-23

Other Number(s):: mp-754478

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:: 1289441

DOI:: https://doi.org/10.17188/1289441

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                    Materials Data on HfZrO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289441.

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                    Materials Data on HfZrO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289441

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                    2020.  
"Materials Data on HfZrO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289441.  https://www.osti.gov/servlets/purl/1289441. Pub date:Thu Jul 23 04:00:00 UTC 2020

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@article{osti_1289441,

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

  
  abstractNote = {HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with eight equivalent ZrO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Hf–O bond lengths are 2.10 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight equivalent HfO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom.},

  doi          = {10.17188/1289441},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289441

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