Materials Data on Ca(FeSb3)4 by Materials Project

doi:10.17188/1189605

Title: Materials Data on Ca(FeSb3)4 by Materials Project

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Abstract

CaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Sb1- atoms to form CaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ca–Sb bond lengths are 3.41 Å. Fe+2.50+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent CaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.56 Å. Sb1- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe+2.50+, and two equivalent Sb1- atoms. There are one shorter (2.96 Å) and one longer (3.03 Å) Sb–Sb bond lengths.

Publication Date:: Wed Jul 15 04:00:00 UTC 2020

Other Number(s):: mp-13464

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; Ca(FeSb3)4; Ca-Fe-Sb; crystal structure

OSTI Identifier:: 1189605

DOI:: https://doi.org/10.17188/1189605

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                    Materials Data on Ca(FeSb3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189605.

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                    Materials Data on Ca(FeSb3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189605

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                    2020.  
"Materials Data on Ca(FeSb3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189605.  https://www.osti.gov/servlets/purl/1189605. Pub date:Wed Jul 15 04:00:00 UTC 2020

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@article{osti_1189605,

  title        = {Materials Data on Ca(FeSb3)4 by Materials Project},

  
  abstractNote = {CaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Sb1- atoms to form CaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ca–Sb bond lengths are 3.41 Å. Fe+2.50+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent CaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.56 Å. Sb1- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe+2.50+, and two equivalent Sb1- atoms. There are one shorter (2.96 Å) and one longer (3.03 Å) Sb–Sb bond lengths.},

  doi          = {10.17188/1189605},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 04:00:00 UTC 2020},

  month        = {Wed Jul 15 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1189605

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