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.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-1858

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; HfO2; Hf-O

OSTI Identifier:: 1193253

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

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

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

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                    The Materials Project. 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 00:00:00 EDT 2020

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@article{osti_1193253,

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

  author       = {The 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         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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

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Materials Data on HfO2 by Materials Project

Dataset The Materials Project

HfO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c 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 2.05–2.26 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 distorted corner and edge-sharing OHf4 tetrahedra.
Materials Data on HfO2 by Materials Project

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HfO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Hf–O bond distances ranging from 2.14–2.59 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 3-coordinate geometry to five equivalent Hf4+ atoms.
Materials Data on HfO2 by Materials Project

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HfO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 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 2.04–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.
Materials Data on HfO2 by Materials Project

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HfO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Hf–O bond lengths are 2.20 Å. O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.
Materials Data on HfO2 by Materials Project

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HfO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Hf–O bond lengths are 2.10 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Hf4+ atoms.

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