Materials Data on BaFeF4 by Materials Project

doi:10.17188/1267907

Title: Materials Data on BaFeF4 by Materials Project

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Abstract

BaFeF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.02 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Fe–F bond distances ranging from 2.02–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom.

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-554451

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; BaFeF4; Ba-F-Fe

OSTI Identifier:: 1267907

DOI:: https://doi.org/10.17188/1267907

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                    The Materials Project. Materials Data on BaFeF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267907.

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                    The Materials Project. Materials Data on BaFeF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267907

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                    The Materials Project. 2020.  
"Materials Data on BaFeF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267907.  https://www.osti.gov/servlets/purl/1267907. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1267907,

  title        = {Materials Data on BaFeF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaFeF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.02 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Fe–F bond distances ranging from 2.02–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom.},

  doi          = {10.17188/1267907},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267907

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