Materials Data on KYS2 by Materials Project
KYS2 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 YS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.22 Å. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Y–S bond lengths are 2.78 Å. S2- is bonded to three equivalent K1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SK3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.