Materials Data on Ba3Hf2O7 by Materials Project

doi:10.17188/1289258

Title: Materials Data on Ba3Hf2O7 by Materials Project

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Abstract

Ba3Hf2O7 crystallizes in the tetragonal I4/mmm 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 four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Ba–O bond lengths are 2.97 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 2.70–2.97 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five equivalent HfO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hf–O bond distances ranging from 2.09–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear 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 to five equivalent Ba2+ and one Hf4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-754128

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; Ba3Hf2O7; Ba-Hf-O

OSTI Identifier:: 1289258

DOI:: https://doi.org/10.17188/1289258

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                    The Materials Project. Materials Data on Ba3Hf2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289258.

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                    The Materials Project. Materials Data on Ba3Hf2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289258

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                    The Materials Project. 2020.  
"Materials Data on Ba3Hf2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289258.  https://www.osti.gov/servlets/purl/1289258. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1289258,

  title        = {Materials Data on Ba3Hf2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Hf2O7 crystallizes in the tetragonal I4/mmm 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 four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Ba–O bond lengths are 2.97 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 2.70–2.97 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five equivalent HfO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hf–O bond distances ranging from 2.09–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear 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 to five equivalent Ba2+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OBa5Hf octahedra. The corner-sharing octahedral tilt angles are 5°.},

  doi          = {10.17188/1289258},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289258

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