Materials Data on Co5Sb15I by Materials Project

Co5Sb15I 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+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two ISb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.54 Å. In the second Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent ISb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.54 Å. In the third Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one ISb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.52–2.56 Å. In the fourth Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent ISb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the fifth Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent ISb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the sixth Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.53 Å) and two longer (2.54 Å) Co–Sb bond lengths. There are twenty inequivalent Sb+0.60- sites. In the first Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the second Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the third Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.40 Å. In the fourth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the sixth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the seventh Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the eighth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the ninth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the tenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eleventh Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the twelfth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the thirteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the fourteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the fifteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the sixteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the seventeenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the eighteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the nineteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the twentieth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.36 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to twelve Sb+0.60- atoms to form ISb12 cuboctahedra that share faces with eight CoSb6 octahedra. In the second I1- site, I1- is bonded to twelve Sb+0.60- atoms to form ISb12 cuboctahedra that share faces with eight CoSb6 octahedra.