Materials Data on Ce2ThS3 by Materials Project

Abstract

ThCe2S3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded to six equivalent S atoms to form ThS6 octahedra that share corners with six equivalent CeS6 octahedra, edges with six equivalent ThS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–S bond lengths are 2.86 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three equivalent ThS6 octahedra, corners with three equivalent CeS6 octahedra, edges with three equivalent ThS6 octahedra, and edges with nine equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.84 Å) and three longer (2.85 Å) Ce–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to three equivalent Th and three equivalent Ce atoms to form a mixture of edge and corner-sharing SCe3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six equivalent Ce atoms to form a mixture of edge and corner-sharing SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.