Materials Data on HfPbO3 by Materials Project

doi:10.17188/1290223

Title: Materials Data on HfPbO3 by Materials Project

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Abstract

PbHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. All Hf–O bond lengths are 2.10 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-755790

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-Pb; HfPbO3; crystal structure

OSTI Identifier:: 1290223

DOI:: https://doi.org/10.17188/1290223

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                    Materials Data on HfPbO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290223.

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                    Materials Data on HfPbO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290223

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                    2020.  
"Materials Data on HfPbO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290223.  https://www.osti.gov/servlets/purl/1290223. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1290223,

  title        = {Materials Data on HfPbO3 by Materials Project},

  
  abstractNote = {PbHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. All Hf–O bond lengths are 2.10 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms.},

  doi          = {10.17188/1290223},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1290223

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