Materials Data on Cs2HfO3 by Materials Project

doi:10.17188/1686654

Title: Materials Data on Cs2HfO3 by Materials Project

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Abstract

Cs2HfO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.51 Å. Hf4+ is bonded to five O2- atoms to form distorted edge-sharing HfO5 trigonal bipyramids. There are one shorter (1.92 Å) and four longer (2.09 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Hf4+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-1178405

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; Cs2HfO3; Cs-Hf-O

OSTI Identifier:: 1686654

DOI:: https://doi.org/10.17188/1686654

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                    The Materials Project. Materials Data on Cs2HfO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686654.

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                    The Materials Project. Materials Data on Cs2HfO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686654

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                    The Materials Project. 2020.  
"Materials Data on Cs2HfO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686654.  https://www.osti.gov/servlets/purl/1686654. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1686654,

  title        = {Materials Data on Cs2HfO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2HfO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.51 Å. Hf4+ is bonded to five O2- atoms to form distorted edge-sharing HfO5 trigonal bipyramids. There are one shorter (1.92 Å) and four longer (2.09 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Hf4+ atom.},

  doi          = {10.17188/1686654},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1686654

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