Materials Data on BaFeO4 by Materials Project

doi:10.17188/1685255

Title: Materials Data on BaFeO4 by Materials Project

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Abstract

BaFeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.41 Å. Fe is bonded in a tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.64–1.67 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom.

Publication Date:: 2019-01-12

Other Number(s):: mp-1214471

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ba-Fe-O; BaFeO4; crystal structure

OSTI Identifier:: 1685255

DOI:: https://doi.org/10.17188/1685255

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                    Materials Data on BaFeO4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685255.

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                    Materials Data on BaFeO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685255

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                    2019.  
"Materials Data on BaFeO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685255.  https://www.osti.gov/servlets/purl/1685255. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1685255,

  title        = {Materials Data on BaFeO4 by Materials Project},

  
  abstractNote = {BaFeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.41 Å. Fe is bonded in a tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.64–1.67 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom.},

  doi          = {10.17188/1685255},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685255

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