Materials Data on ThUS2 by Materials Project

Abstract

UThS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with six equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight equivalent ThS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.80 Å) and two longer (2.81 Å) U–S bond lengths. 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 US6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.80 Å) and two longer (2.81 Å) Th–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four equivalent U and two equivalent Th atoms to form a mixture of edge and corner-sharing STh2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to two equivalent U and four equivalent Th atoms to form STh4U2 octahedra that share corners with six equivalent STh4U2 octahedra and edges with twelve STh2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.