Materials Data on CsLaS2 by Materials Project

Abstract

CsLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent S2- atoms to form distorted CsS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with six equivalent CsS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Cs–S bond lengths are 3.55 Å. La3+ is bonded to six equivalent S2- atoms to form LaS6 octahedra that share corners with six equivalent CsS6 octahedra, edges with six equivalent CsS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 14°. All La–S bond lengths are 2.93 Å. S2- is bonded to three equivalent Cs1+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SCs3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.