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DOE OSTI · 1758549

Materials Data on Ba(FeSb3)4 by Materials Project

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Abstract

BaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Sb1- atoms to form BaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ba–Sb bond lengths are 3.47 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 BaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–Sb bond lengths are 2.58 Å. Sb1- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Fe+2.50+, and two equivalent Sb1- atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Sb–Sb bond lengths.

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36 MATERIALS SCIENCEBa(FeSb3)4Ba-Fe-Sbcrystal structure

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2020-09-03. Materials Data on Ba(FeSb3)4 by Materials Project. https://doi.org/10.17188/1758549

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