Materials Data on YScS2 by Materials Project

Abstract

YScS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded to six equivalent S atoms to form YS6 octahedra that share corners with six equivalent ScS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Y–S bond lengths are 2.76 Å. Sc is bonded to six equivalent S atoms to form ScS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sc–S bond lengths are 2.63 Å. S is bonded to three equivalent Y and three equivalent Sc atoms to form a mixture of edge and corner-sharing SY3Sc3 octahedra. The corner-sharing octahedral tilt angles are 0°.