DOI: 10.17188/1746226
title: Materials Data on In(CoSb3)20 by Materials Project

description: 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.