Materials Data on Ba2HfO4 by Materials Project

doi:10.17188/1289397

Title: Materials Data on Ba2HfO4 by Materials Project

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Abstract

Ba2HfO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.97 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.11 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OBa5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-754363

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; Ba2HfO4; Ba-Hf-O

OSTI Identifier:: 1289397

DOI:: https://doi.org/10.17188/1289397

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                    The Materials Project. Materials Data on Ba2HfO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289397.

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                    The Materials Project. Materials Data on Ba2HfO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289397

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                    The Materials Project. 2020.  
"Materials Data on Ba2HfO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289397.  https://www.osti.gov/servlets/purl/1289397. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289397,

  title        = {Materials Data on Ba2HfO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2HfO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.97 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.11 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OBa5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.},

  doi          = {10.17188/1289397},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289397

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