Materials Data on Ba2Fe2O5 by Materials Project

doi:10.17188/1695414

Title: Materials Data on Ba2Fe2O5 by Materials Project

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Abstract

Ba2Fe2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are four shorter (2.86 Å) and eight longer (3.02 Å) Ba–O bond lengths. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There is one shorter (1.92 Å) and four longer (2.05 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1183253

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; Ba2Fe2O5; Ba-Fe-O

OSTI Identifier:: 1695414

DOI:: https://doi.org/10.17188/1695414

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                    The Materials Project. Materials Data on Ba2Fe2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695414.

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                    The Materials Project. Materials Data on Ba2Fe2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695414

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                    The Materials Project. 2020.  
"Materials Data on Ba2Fe2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695414.  https://www.osti.gov/servlets/purl/1695414. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1695414,

  title        = {Materials Data on Ba2Fe2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Fe2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are four shorter (2.86 Å) and eight longer (3.02 Å) Ba–O bond lengths. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There is one shorter (1.92 Å) and four longer (2.05 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe3+ atoms.},

  doi          = {10.17188/1695414},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1695414

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