DOI: 10.17188/1681337
title: Materials Data on Cr8Cu3NiS16 by Materials Project

description: Cr8NiCu3S16 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 NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.40 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 CuS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.38 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, corners with five CuS4 tetrahedra, and edges with six CrS6 octahedra. There are five shorter (2.38 Å) and one longer (2.40 Å) Cr–S bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS4 tetrahedra, corners with four CuS4 tetrahedra, and edges with six CrS6 octahedra. There are four shorter (2.38 Å) and two longer (2.40 Å) Cr–S bond lengths. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.22 Å) and three longer (2.23 Å) Ni–S bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cu–S bond lengths are 2.26 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.26 Å. In the third Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.26 Å. 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 Ni2+ atom. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form distorted corner-sharing SCr3Cu trigonal pyramids. 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 to three Cr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SCr3Cu trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom.