Materials Data on Cr4InCuS8 by Materials Project

Abstract

Cr4CuInS8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are three shorter (2.32 Å) and one longer (2.36 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 three equivalent CrS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.48 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are three shorter (2.30 Å) and one longer (2.37 Å) Cu–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CrS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.56 Å) and three longer (2.63 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one In3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Cr3+ atoms.