Materials Data on Cr8FeCo2CuS16 by Materials Project

Abstract

Cr8FeCo2CuS16 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 FeS4 tetrahedra, corners with three equivalent CuS4 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. All Cr–S bond lengths are 2.41 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, corners with three CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.42 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent FeS4 tetrahedra, corners with three CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.42 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.25 Å) and three longer (2.26 Å) Fe–S bond lengths. There are two 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 one shorter (2.23 Å) and three longer (2.24 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°. All Co–S bond lengths are 2.24 Å. Cu1+ 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 2.28 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Cu1+ atom to form distorted corner-sharing SCr3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu1+ 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 to three equivalent Cr3+ and one Fe3+ atom to form distorted corner-sharing SCr3Fe trigonal pyramids. 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 to three Cr3+ and one Fe3+ atom to form distorted SCr3Fe trigonal pyramids that share corners with five SCr3Cu trigonal pyramids and edges with two equivalent SCr3Fe trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom.