Materials Data on KNdS2 by Materials Project

Abstract

KNdS2 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 NdS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–S bond lengths are 3.25 Å. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–S bond lengths are 2.87 Å. S2- is bonded to three equivalent K1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SK3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.