Materials Data on Ba2NiF6 by Materials Project

doi:10.17188/1269133

Title: Materials Data on Ba2NiF6 by Materials Project

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Abstract

Ba2NiF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.24 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.07 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-556041

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; Ba2NiF6; Ba-F-Ni

OSTI Identifier:: 1269133

DOI:: https://doi.org/10.17188/1269133

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                    The Materials Project. Materials Data on Ba2NiF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269133.

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                    The Materials Project. Materials Data on Ba2NiF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269133

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                    The Materials Project. 2020.  
"Materials Data on Ba2NiF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269133.  https://www.osti.gov/servlets/purl/1269133. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1269133,

  title        = {Materials Data on Ba2NiF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2NiF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.24 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.07 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.},

  doi          = {10.17188/1269133},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269133

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