Materials Data on ThUTe2 by Materials Project

Abstract

UThTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six Te atoms to form UTe6 octahedra that share corners with six equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight equivalent ThTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.12 Å) and two longer (3.13 Å) U–Te bond lengths. Th is bonded to six Te atoms to form ThTe6 octahedra that share corners with six equivalent ThTe6 octahedra, edges with four equivalent ThTe6 octahedra, and edges with eight equivalent UTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.12 Å) and two longer (3.13 Å) Th–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to four equivalent U and two equivalent Th atoms to form a mixture of edge and corner-sharing TeTh2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to two equivalent U and four equivalent Th atoms to form TeTh4U2 octahedra that share corners with six equivalent TeTh4U2 octahedra and edges with twelve TeTh2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.