Materials Data on SmYS2 by Materials Project

Abstract

SmYS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent S atoms to form SmS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent SmS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–S bond lengths are 2.84 Å. Y is bonded to six equivalent S atoms to form YS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent SmS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Y–S bond lengths are 2.76 Å. S is bonded to three equivalent Sm and three equivalent Y atoms to form a mixture of edge and corner-sharing SSm3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.