DOI: 10.17188/1684040
title: Materials Data on Cr8Co3NiS16 by Materials Project

description: Cr8Co3NiS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six CoS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS4 tetrahedra, corners with four CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.40 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, corners with five CoS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.39 Å) Cr–S bond lengths. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.21 Å) and one longer (2.22 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.21 Å) and one longer (2.22 Å) Co–S bond lengths. In the third Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.19 Å) and one longer (2.21 Å) Co–S bond lengths. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.20 Å) and one longer (2.21 Å) Ni–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ni2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ni2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Cr3+ and one Co2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom.