Materials Data on CuS by Materials Project

Abstract

CuS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.49 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. All Cu–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second S2- site, S2- is bonded to six Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°.