Materials Data on In2Co3S2 by Materials Project
Co3In2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co is bonded in a distorted linear geometry to four In and two equivalent S atoms. There are two shorter (2.67 Å) and two longer (2.75 Å) Co–In bond lengths. Both Co–S bond lengths are 2.15 Å. There are two inequivalent In sites. In the first In site, In is bonded to six equivalent Co and two equivalent S atoms to form InCo6S2 hexagonal bipyramids that share corners with six equivalent InCo6S2 hexagonal bipyramids and faces with six equivalent InCo6S6 cuboctahedra. Both In–S bond lengths are 3.04 Å. In the second In site, In is bonded to six equivalent Co and six equivalent S atoms to form InCo6S6 cuboctahedra that share corners with six equivalent InCo6S6 cuboctahedra, edges with six equivalent InCo6S6 cuboctahedra, and faces with six equivalent InCo6S2 hexagonal bipyramids. All In–S bond lengths are 3.17 Å. S is bonded in a 3-coordinate geometry to three equivalent Co and four In atoms.