Materials Data on HfO2 by Materials Project

doi:10.17188/1677988

Title: Materials Data on HfO2 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-1245107

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:: 1677988

DOI:: https://doi.org/10.17188/1677988

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                    The Materials Project. Materials Data on HfO2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677988.

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                    The Materials Project. Materials Data on HfO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677988

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                    The Materials Project. 2019.  
"Materials Data on HfO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677988.  https://www.osti.gov/servlets/purl/1677988. Pub date:Tue Jul 02 00:00:00 EDT 2019

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@article{osti_1677988,

  title        = {Materials Data on HfO2 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          = {10.17188/1677988},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1677988

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Works referenced in this record:

Carboxylic-Acid-Passivated Metal Oxide Nanocrystals: Ligand Exchange Characteristics of a New Binding Motif
journal, April 2015

De Roo, Jonathan; Justo, Yolanda; De Keukeleere, Katrien
Angewandte Chemie International Edition, Vol. 54, Issue 22
https://doi.org/10.1002/anie.201500965

Study of electrical and microstructure properties of high dielectric hafnium oxide thin film for MOS devices
journal, March 2007

Nahar, R. K.; Singh, Vikram; Sharma, Aparna
Journal of Materials Science: Materials in Electronics, Vol. 18, Issue 6
https://doi.org/10.1007/s10854-006-9111-6

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

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

Dataset The Materials Project

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.
Materials Data on HfO2 by Materials Project

Dataset The Materials Project

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

Dataset The Materials Project

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

Dataset The Materials Project

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.

Similar Records

Title: Materials Data on HfO2 by Materials Project

Abstract

Citation Formats

Carboxylic-Acid-Passivated Metal Oxide Nanocrystals: Ligand Exchange Characteristics of a New Binding Motif journal, April 2015

Study of electrical and microstructure properties of high dielectric hafnium oxide thin film for MOS devices journal, March 2007

Carboxylic-Acid-Passivated Metal Oxide Nanocrystals: Ligand Exchange Characteristics of a New Binding Motif
journal, April 2015

Study of electrical and microstructure properties of high dielectric hafnium oxide thin film for MOS devices
journal, March 2007