Materials Data on Cu(IrS2)2 by Materials Project

Abstract

CuIr2S4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ir+3.50+ is bonded to six equivalent S2- atoms to form IrS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent IrS6 octahedra. All Ir–S bond lengths are 2.38 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Cu–S bond lengths are 2.33 Å. S2- is bonded to three equivalent Ir+3.50+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuIr3 trigonal pyramids.