Materials Data on Ba2Hf7O16 by Materials Project

doi:10.17188/1290434

Title: Materials Data on Ba2Hf7O16 by Materials Project

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Abstract

Ba2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.73 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Hf–O bond distances ranging from 2.04–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OBaHf3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Hf4+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-756180

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; Ba2Hf7O16; Ba-Hf-O

OSTI Identifier:: 1290434

DOI:: https://doi.org/10.17188/1290434

Citation Formats


                    The Materials Project. Materials Data on Ba2Hf7O16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290434.

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                    The Materials Project. Materials Data on Ba2Hf7O16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290434

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                    The Materials Project. 2020.  
"Materials Data on Ba2Hf7O16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290434.  https://www.osti.gov/servlets/purl/1290434. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1290434,

  title        = {Materials Data on Ba2Hf7O16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.73 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Hf–O bond distances ranging from 2.04–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OBaHf3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf4 tetrahedra.},

  doi          = {10.17188/1290434},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290434

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