Materials Data on KCeS2 by Materials Project

Abstract

CeKS2 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 CeS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–S bond lengths are 3.26 Å. Ce3+ is bonded to six equivalent S2- atoms to form CeS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ce–S bond lengths are 2.87 Å. S2- is bonded to three equivalent K1+ and three equivalent Ce3+ atoms to form a mixture of corner and edge-sharing SK3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.