Materials Data on PrHfO14 by Materials Project

doi:10.17188/1711268

Title: Materials Data on PrHfO14 by Materials Project

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Abstract

PrHfO14 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded to sixteen O atoms to form PrO16 tetrahedra that share corners with four equivalent PrO16 tetrahedra and faces with four equivalent HfO12 cuboctahedra. There are four shorter (2.34 Å) and twelve longer (2.92 Å) Pr–O bond lengths. Hf is bonded to twelve equivalent O atoms to form HfO12 cuboctahedra that share faces with four equivalent PrO16 tetrahedra. All Hf–O bond lengths are 2.30 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Pr, one Hf, and four equivalent O atoms. There is two shorter (1.90 Å) and two longer (1.99 Å) O–O bond length. In the second O site, O is bonded in a linear geometry to two equivalent Pr atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1210271

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; PrHfO14; Hf-O-Pr

OSTI Identifier:: 1711268

DOI:: https://doi.org/10.17188/1711268

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                    The Materials Project. Materials Data on PrHfO14 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1711268.

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                    The Materials Project. Materials Data on PrHfO14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711268

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                    The Materials Project. 2019.  
"Materials Data on PrHfO14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711268.  https://www.osti.gov/servlets/purl/1711268. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1711268,

  title        = {Materials Data on PrHfO14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrHfO14 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded to sixteen O atoms to form PrO16 tetrahedra that share corners with four equivalent PrO16 tetrahedra and faces with four equivalent HfO12 cuboctahedra. There are four shorter (2.34 Å) and twelve longer (2.92 Å) Pr–O bond lengths. Hf is bonded to twelve equivalent O atoms to form HfO12 cuboctahedra that share faces with four equivalent PrO16 tetrahedra. All Hf–O bond lengths are 2.30 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Pr, one Hf, and four equivalent O atoms. There is two shorter (1.90 Å) and two longer (1.99 Å) O–O bond length. In the second O site, O is bonded in a linear geometry to two equivalent Pr atoms.},

  doi          = {10.17188/1711268},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1711268

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