Materials Data on Ba(FeBr4)2 by Materials Project

doi:10.17188/1274406

Title: Materials Data on Ba(FeBr4)2 by Materials Project

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Abstract

Ba(FeBr4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.35–3.67 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.35 Å) and one longer (2.40 Å) Fe–Br bond lengths. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ba2+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometrymore »« less

Authors:: The Materials Project

Publication Date:: Sun Feb 23 00:00:00 EST 2014

Other Number(s):: mp-568396

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; Ba(FeBr4)2; Ba-Br-Fe

OSTI Identifier:: 1274406

DOI:: https://doi.org/10.17188/1274406

Citation Formats


                    The Materials Project. Materials Data on Ba(FeBr4)2 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1274406.

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                    The Materials Project. Materials Data on Ba(FeBr4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274406

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                    The Materials Project. 2014.  
"Materials Data on Ba(FeBr4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274406.  https://www.osti.gov/servlets/purl/1274406. Pub date:Sun Feb 23 00:00:00 EST 2014

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@article{osti_1274406,

  title        = {Materials Data on Ba(FeBr4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(FeBr4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.35–3.67 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.35 Å) and one longer (2.40 Å) Fe–Br bond lengths. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ba2+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom.},

  doi          = {10.17188/1274406},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Feb 23 00:00:00 EST 2014},

  month        = {Sun Feb 23 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1274406

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