Materials Data on KBa3(FeAs)8 by Materials Project

doi:10.17188/1738067

Title: Materials Data on KBa3(FeAs)8 by Materials Project

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Abstract

KBa3(FeAs)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) K–As bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are a spread of Ba–As bond distances ranging from 2.79–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a square co-planar geometry to four As3- atoms. All Ba–As bond lengths are 2.87 Å. There are four inequivalent Fe+2.12+ sites. In the first Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. Both Fe–Fe bond lengths are 1.97 Å. There are one shorter (2.07 Å) and one longer (2.68 Å) Fe–As bond lengths. In the second Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–Fe bond length. There are one shorter (2.05 Å) and one longer (2.66 Å) Fe–As bond lengths. In the third Fe+2.12+ site, Fe+2.12+ is bonded in amore »« less

Publication Date:: 2020-06-04

Other Number(s):: mp-1223625

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; As-Ba-Fe-K; KBa3(FeAs)8; crystal structure

OSTI Identifier:: 1738067

DOI:: https://doi.org/10.17188/1738067

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                    Materials Data on KBa3(FeAs)8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738067.

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                    Materials Data on KBa3(FeAs)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738067

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                    2020.  
"Materials Data on KBa3(FeAs)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738067.  https://www.osti.gov/servlets/purl/1738067. Pub date:Thu Jun 04 04:00:00 UTC 2020

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@article{osti_1738067,

  title        = {Materials Data on KBa3(FeAs)8 by Materials Project},

  
  abstractNote = {KBa3(FeAs)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) K–As bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are a spread of Ba–As bond distances ranging from 2.79–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a square co-planar geometry to four As3- atoms. All Ba–As bond lengths are 2.87 Å. There are four inequivalent Fe+2.12+ sites. In the first Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. Both Fe–Fe bond lengths are 1.97 Å. There are one shorter (2.07 Å) and one longer (2.68 Å) Fe–As bond lengths. In the second Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–Fe bond length. There are one shorter (2.05 Å) and one longer (2.66 Å) Fe–As bond lengths. In the third Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. The Fe–Fe bond length is 1.96 Å. There are one shorter (2.04 Å) and one longer (2.71 Å) Fe–As bond lengths. In the fourth Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. There are one shorter (2.04 Å) and one longer (2.71 Å) Fe–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, and two Fe+2.12+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.12+ atoms. In the third As3- site, As3- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, and two Fe+2.12+ atoms. In the fourth As3- site, As3- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.12+ atoms.},

  doi          = {10.17188/1738067},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1738067

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