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CoSb3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Sb+0.67- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.54 Å. Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms.
CoSb is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Sb2- atoms to form a mixture of corner, edge, and face-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–Sb bond lengths are 2.59 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Co2+ atoms.
CoSb2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six Sb1- atoms to form a mixture of edge and corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Co–Sb bond distances ranging from 2.51–2.61 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 3-coordinate geometry to three equivalent Co2+ atoms. In the second Sb1- site, Sb1- is bonded in a 4-coordinate geometry to three equivalent Co2+ atoms.
CoSb2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Sb1- atoms to form a mixture of edge and corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.56 Å. Sb1- is bonded in a 4-coordinate geometry to three equivalent Co2+ atoms.