Materials Data on ScUS2 by Materials Project

Abstract

UScS2 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 ScS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.67 Å) U–S bond lengths. Sc is bonded to six S atoms to form ScS6 octahedra that share corners with six equivalent ScS6 octahedra, edges with four equivalent ScS6 octahedra, and edges with eight equivalent US6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.67 Å) Sc–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to two equivalent U and four equivalent Sc atoms to form a mixture of edge and corner-sharing SSc4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to four equivalent U and two equivalent Sc atoms to form SSc2U4 octahedra that share corners with six equivalent SSc2U4 octahedra and edges with twelve SSc4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.