Materials Data on Ca2HfO4 by Materials Project

doi:10.17188/1288529

Title: Materials Data on Ca2HfO4 by Materials Project

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Abstract

Ca2HfO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.81 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Hf4+ atom to form distorted corner-sharing OCa3Hf tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Hf4+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-752396

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; Ca2HfO4; Ca-Hf-O

OSTI Identifier:: 1288529

DOI:: https://doi.org/10.17188/1288529

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                    The Materials Project. Materials Data on Ca2HfO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288529.

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                    The Materials Project. Materials Data on Ca2HfO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288529

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                    The Materials Project. 2020.  
"Materials Data on Ca2HfO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288529.  https://www.osti.gov/servlets/purl/1288529. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1288529,

  title        = {Materials Data on Ca2HfO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2HfO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.81 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Hf4+ atom to form distorted corner-sharing OCa3Hf tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Hf4+ atoms.},

  doi          = {10.17188/1288529},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288529

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