Materials Data on PrHfO3 by Materials Project

doi:10.17188/1290020

Title: Materials Data on PrHfO3 by Materials Project

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Abstract

PrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.87 Å. Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Hf–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Hf atoms to form distorted corner-sharing OPr2Hf2 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Pr and two equivalent Hf atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-755462

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; PrHfO3; Hf-O-Pr

OSTI Identifier:: 1290020

DOI:: https://doi.org/10.17188/1290020

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                    The Materials Project. Materials Data on PrHfO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290020.

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                    The Materials Project. Materials Data on PrHfO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290020

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                    The Materials Project. 2020.  
"Materials Data on PrHfO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290020.  https://www.osti.gov/servlets/purl/1290020. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1290020,

  title        = {Materials Data on PrHfO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.87 Å. Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Hf–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Hf atoms to form distorted corner-sharing OPr2Hf2 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Pr and two equivalent Hf atoms.},

  doi          = {10.17188/1290020},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1290020

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