Materials Data on ThUSe2 by Materials Project
UThSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six Se atoms to form USe6 octahedra that share corners with six equivalent USe6 octahedra, edges with four equivalent USe6 octahedra, and edges with eight equivalent ThSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Se bond lengths are 2.93 Å. Th is bonded to six Se atoms to form ThSe6 octahedra that share corners with six equivalent ThSe6 octahedra, edges with four equivalent ThSe6 octahedra, and edges with eight equivalent USe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–Se bond lengths are 2.93 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent U and four equivalent Th atoms to form a mixture of corner and edge-sharing SeTh4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se site, Se is bonded to four equivalent U and two equivalent Th atoms to form SeTh2U4 octahedra that share corners with six equivalent SeTh2U4 octahedra and edges with twelve SeTh4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.