Materials Data on KLaS2 by Materials Project
KLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–S bond lengths are 3.29 Å. La3+ is bonded to six equivalent S2- atoms to form LaS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All La–S bond lengths are 2.91 Å. S2- is bonded to three equivalent K1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SK3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.