Materials Data on Y3GeS2 by Materials Project

Abstract

Y3GeS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ge and three equivalent S atoms to form a mixture of edge and corner-sharing YGe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Y–Ge bond lengths are 2.83 Å. All Y–S bond lengths are 2.89 Å. In the second Y site, Y is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Y–S bond lengths are 2.80 Å. Ge is bonded to six equivalent Y atoms to form GeY6 octahedra that share corners with six equivalent SY6 octahedra, edges with six equivalent GeY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 2°. S is bonded to six Y atoms to form SY6 octahedra that share corners with three equivalent GeY6 octahedra, corners with three equivalent SY6 octahedra, edges with three equivalent GeY6 octahedra, and edges with nine equivalent SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.