Materials Data on KBiS2 by Materials Project
KBiS2 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 BiS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–S bond lengths are 3.24 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Bi–S bond lengths are 2.87 Å. S2- is bonded to three equivalent K1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SK3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.