Materials Data on CeNdS2 by Materials Project

Abstract

NdCeS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to six equivalent S atoms to form NdS6 octahedra that share corners with six equivalent CeS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nd–S bond lengths are 2.89 Å. Ce is bonded to six equivalent S atoms to form CeS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ce–S bond lengths are 2.87 Å. S is bonded to three equivalent Nd and three equivalent Ce atoms to form a mixture of edge and corner-sharing SCe3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.