Materials Data on BaHfF6 by Materials Project

doi:10.17188/1667046

Title: Materials Data on BaHfF6 by Materials Project

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Abstract

BaHfF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.98 Å. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.03 Å) and four longer (2.24 Å) Hf–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Hf4+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-1214420

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; BaHfF6; Ba-F-Hf

OSTI Identifier:: 1667046

DOI:: https://doi.org/10.17188/1667046

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                    The Materials Project. Materials Data on BaHfF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667046.

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                    The Materials Project. Materials Data on BaHfF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667046

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                    The Materials Project. 2020.  
"Materials Data on BaHfF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667046.  https://www.osti.gov/servlets/purl/1667046. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1667046,

  title        = {Materials Data on BaHfF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaHfF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.98 Å. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.03 Å) and four longer (2.24 Å) Hf–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Hf4+ atoms.},

  doi          = {10.17188/1667046},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1667046

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