Materials Data on Ca(FeSb3)4 by Materials Project
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.
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