Materials Data on Cr8Fe3CuS16 by Materials Project

Cr8Fe3CuS16 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 a cornercorner with one CuS4 tetrahedra, corners with five FeS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with four FeS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.42 Å. There are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Fe–S bond lengths are 2.23 Å. In the second Fe+2.33+ site, Fe+2.33+ 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 55–56°. All Fe–S bond lengths are 2.17 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Fe+2.33+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Fe+2.33+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Fe+2.33+ atom. In the fourth S2- site, S2- is bonded to three Cr3+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SCr3Cu trigonal pyramids.