Materials Data on CeThS2 by Materials Project

Abstract

ThCeS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to six S atoms to form ThS6 octahedra that share corners with six equivalent ThS6 octahedra, edges with four equivalent ThS6 octahedra, and edges with eight equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–S bond lengths are 2.85 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with six equivalent CeS6 octahedra, edges with four equivalent CeS6 octahedra, and edges with eight equivalent ThS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–S bond lengths are 2.85 Å. There are two inequivalent S sites. In the first S site, S is bonded to four equivalent Th and two equivalent Ce atoms to form a mixture of edge and corner-sharing SCe2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to two equivalent Th and four equivalent Ce atoms to form SCe4Th2 octahedra that share corners with six equivalent SCe4Th2 octahedra and edges with twelve SCe2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.