Materials Data on KBiS2 by Materials Project

Abstract

KBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form KS6 octahedra that share corners with six equivalent KS6 octahedra, edges with four equivalent KS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (3.01 Å) K–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent KS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (3.01 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SK2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent K1+ and two equivalent Bi3+ atoms to form SK4Bi2 octahedra that share corners with six equivalent SK4Bi2 octahedra and edges with twelve SK2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.