Materials Data on Cr8Co3NiS16 by Materials Project

Cr8Co3NiS16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first 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 2.38–2.40 Å. In the second 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 a spread of Cr–S bond distances ranging from 2.38–2.40 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Co–S bond lengths are 2.20 Å. 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 octahedral tilt angles are 56°. There are two shorter (2.18 Å) and two longer (2.19 Å) Co–S bond lengths. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–S bond lengths are 2.20 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom.