Materials Data on Tl(CoSb3)16 by Materials Project

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.