Materials Data on CuS2 by Materials Project

Abstract

CuS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with twelve equivalent CuS6 octahedra and corners with six equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Cu–S bond lengths are 2.46 Å. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra and corners with fifteen equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.03 Å.