DOE OSTI2020
Co10SnSb30 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent SnSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.54 Å) and four longer (2.55 Å) Co–Sb bond lengths. In the second Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one SnSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.54 Å) and three longer (2.55 Å) Co–Sb bond lengths. In the third Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.54 Å) and five longer (2.55 Å) Co–Sb bond lengths. In the fourth Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent SnSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.54 Å) and five longer (2.55 Å) Co–Sb bond lengths. In the fifth Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. 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. In the sixth Co2+ site, Co2+ is bonded to six equivalent Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.55 Å. Sn4+ is bonded to twelve Sb+0.80- atoms to form SnSb12 cuboctahedra that share faces with eight CoSb6 octahedra. There are a spread of Sn–Sb bond distances ranging from 3.36–3.39 Å. There are sixteen inequivalent Sb+0.80- sites. In the first Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the second Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the third Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fourth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the sixth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the seventh Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the eighth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the ninth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the tenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the eleventh Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the twelfth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the thirteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the fourteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the fifteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the sixteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom.