Materials Data on Cr4GaCuS8 by Materials Project

Abstract

Cr4CuGaS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.45 Å) Cr–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.31 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ga–S bond lengths are 2.33 Å. There are two 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 Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SCr3Ga trigonal pyramids.