Materials Data on Ba3NiF12 by Materials Project

doi:10.17188/1708181

Title: Materials Data on Ba3NiF12 by Materials Project

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Abstract

Ba3NiF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent F atoms. All Ba–F bond lengths are 2.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.13 Å. Ni is bonded in a square co-planar geometry to four equivalent F atoms. All Ni–F bond lengths are 1.89 Å. There are three inequivalent F sites. In the first F site, F is bonded in an L-shaped geometry to two equivalent Ba atoms. In the second F site, F is bonded in a 2-coordinate geometry to one Ba and one F atom. The F–F bond length is 1.68 Å. In the third F site, F is bonded in a 1-coordinate geometry to three Ba and one Ni atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1215007

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; Ba3NiF12; Ba-F-Ni

OSTI Identifier:: 1708181

DOI:: https://doi.org/10.17188/1708181

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                    The Materials Project. Materials Data on Ba3NiF12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708181.

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                    The Materials Project. Materials Data on Ba3NiF12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708181

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                    The Materials Project. 2020.  
"Materials Data on Ba3NiF12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708181.  https://www.osti.gov/servlets/purl/1708181. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1708181,

  title        = {Materials Data on Ba3NiF12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3NiF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent F atoms. All Ba–F bond lengths are 2.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.13 Å. Ni is bonded in a square co-planar geometry to four equivalent F atoms. All Ni–F bond lengths are 1.89 Å. There are three inequivalent F sites. In the first F site, F is bonded in an L-shaped geometry to two equivalent Ba atoms. In the second F site, F is bonded in a 2-coordinate geometry to one Ba and one F atom. The F–F bond length is 1.68 Å. In the third F site, F is bonded in a 1-coordinate geometry to three Ba and one Ni atom.},

  doi          = {10.17188/1708181},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1708181

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