Materials Data on Ba3Fe3Se7 by Materials Project

doi:10.17188/1273868

Title: Materials Data on Ba3Fe3Se7 by Materials Project

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Abstract

Ba3Fe3Se7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.85 Å. Fe+2.67+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ba2+ and one Fe+2.67+ atom to form distorted corner-sharing SeBa3Fe trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe+2.67+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-567429

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; Ba3Fe3Se7; Ba-Fe-Se

OSTI Identifier:: 1273868

DOI:: https://doi.org/10.17188/1273868

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                    The Materials Project. Materials Data on Ba3Fe3Se7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273868.

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                    The Materials Project. Materials Data on Ba3Fe3Se7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273868

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                    The Materials Project. 2020.  
"Materials Data on Ba3Fe3Se7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273868.  https://www.osti.gov/servlets/purl/1273868. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1273868,

  title        = {Materials Data on Ba3Fe3Se7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Fe3Se7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.85 Å. Fe+2.67+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ba2+ and one Fe+2.67+ atom to form distorted corner-sharing SeBa3Fe trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe+2.67+ atoms.},

  doi          = {10.17188/1273868},

  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/10.17188/1273868

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