Materials Data on SrCaS2 by Materials Project

Abstract

SrCaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with four equivalent SrS6 octahedra, and edges with eight equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight equivalent SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–S bond lengths are 2.95 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing SSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form SSr4Ca2 octahedra that share corners with six equivalent SSr4Ca2 octahedra and edges with twelve SSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°.