Materials Data on KYbS2 by Materials Project

Abstract

KYbS2 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 KS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.24 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Yb–S bond lengths are 2.81 Å. S2- is bonded to three equivalent K1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing SK3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.