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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.
CoSb3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. All Sb–O bond lengths are 1.97 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Sb–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom.
In(CoSb3)20 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co sites. In the first Co site, Co is bonded to six Sb atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one InSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. In the second Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the third Co site, Co is bonded to six equivalent Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.54 Å. In the fourth Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.52–2.55 Å. In the fifth Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the sixth Co site, Co is bonded to six Sb atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent InSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Co–Sb bond lengths are 2.54 Å. In is bonded to twelve Sb atoms to form InSb12 cuboctahedra that share faces with eight CoSb6 octahedra. There are ten shorter (3.39 Å) and two longer (3.40 Å) In–Sb bond lengths. There are eighteen inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the second Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the third Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the fourth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the fifth Sb site, Sb is bonded in a distorted bent 120 degrees geometry to two Co and one In atom. In the sixth Sb site, Sb is bonded in a 2-coordinate geometry to two Co and one In atom. In the seventh Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the eighth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the ninth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the tenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the eleventh Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the twelfth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the thirteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the fourteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co and one In atom. In the fifteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the sixteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the seventeenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the eighteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co and one In atom.
Tl(CoSb3)16 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Sb+0.69- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one TlSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. In the second Co2+ site, Co2+ is bonded to six Sb+0.69- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the third Co2+ site, Co2+ is bonded to six Sb+0.69- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.53 Å) and four longer (2.54 Å) Co–Sb bond lengths. In the fourth Co2+ site, Co2+ is bonded to six Sb+0.69- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.54 Å. In the fifth Co2+ site, Co2+ is bonded to six Sb+0.69- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent TlSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.54 Å) and four longer (2.55 Å) Co–Sb bond lengths. Tl1+ is bonded to twelve Sb+0.69- atoms to form TlSb12 cuboctahedra that share faces with eight CoSb6 octahedra. There are four shorter (3.40 Å) and eight longer (3.41 Å) Tl–Sb bond lengths. There are sixteen inequivalent Sb+0.69- sites. In the first Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the second Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the third Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fourth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ and one Tl1+ atom. In the fifth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ and one Tl1+ atom. In the sixth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the seventh Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eighth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the ninth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the tenth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the eleventh Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the twelfth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Tl1+ atom. In the thirteenth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the fourteenth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the fifteenth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the sixteenth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Tl1+ atom.