Materials Data on HfO2 by Materials Project

doi:10.17188/1193253

Title: Materials Data on HfO2 by Materials Project

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Abstract

HfO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HfO7 pentagonal bipyramids. There are a spread of Hf–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Hf4+ atoms.

Publication Date:: 2020-07-14

Other Number(s):: mp-1858

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; HfO2; crystal structure

OSTI Identifier:: 1193253

DOI:: https://doi.org/10.17188/1193253

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                    Materials Data on HfO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193253.

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                    Materials Data on HfO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193253

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                    2020.  
"Materials Data on HfO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193253.  https://www.osti.gov/servlets/purl/1193253. Pub date:Tue Jul 14 04:00:00 UTC 2020

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@article{osti_1193253,

  title        = {Materials Data on HfO2 by Materials Project},

  
  abstractNote = {HfO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HfO7 pentagonal bipyramids. There are a spread of Hf–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Hf4+ atoms.},

  doi          = {10.17188/1193253},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1193253

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Materials Data on HfO2 by Materials Project

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HfO2 crystallizes in the tetragonal P4_2/nmc 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 (2.07 Å) and four longer (2.40 Å) Hf–O bond lengths. O2- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra.
Materials Data on HfO2 by Materials Project

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Materials Data on HfO2 by Materials Project

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HfO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing HfO7 pentagonal bipyramids. There are a spread of Hf–O bond distances ranging from 2.05–2.23 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 Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of corner and edge-sharing OHf4 tetrahedra.
Materials Data on HfO2 by Materials Project

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HfO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–Omore »« less
Materials Data on HfO2 by Materials Project

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