Materials Data on Ba4Hf3O10 by Materials Project

doi:10.17188/1272601

Title: Materials Data on Ba4Hf3O10 by Materials Project

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Abstract

Ba4Hf3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.10 Å) and four longer (2.11 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five HfO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Hf–O bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-779519

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; Ba4Hf3O10; Ba-Hf-O

OSTI Identifier:: 1272601

DOI:: https://doi.org/10.17188/1272601

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                    The Materials Project. Materials Data on Ba4Hf3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272601.

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                    The Materials Project. Materials Data on Ba4Hf3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272601

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                    The Materials Project. 2020.  
"Materials Data on Ba4Hf3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272601.  https://www.osti.gov/servlets/purl/1272601. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1272601,

  title        = {Materials Data on Ba4Hf3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Hf3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.10 Å) and four longer (2.11 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five HfO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Hf–O bond distances ranging from 2.09–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the fourth 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 octahedral tilt angles are 5°.},

  doi          = {10.17188/1272601},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272601

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