Materials Data on KLuS2 by Materials Project

Abstract

KLuS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent LuS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All K–S bond lengths are 3.19 Å. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Lu–S bond lengths are 2.72 Å. S2- is bonded to three equivalent K1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SK3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.