DOE OSTI2020
Ce2SbTe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Sb and four equivalent Te atoms to form a mixture of edge and corner-sharing CeSb2Te4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Sb bond lengths are 3.18 Å. All Ce–Te bond lengths are 3.18 Å. In the second Ce site, Ce is bonded to four equivalent Sb and two equivalent Te atoms to form CeSb4Te2 octahedra that share corners with six equivalent CeSb4Te2 octahedra and edges with twelve CeSb2Te4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Sb bond lengths are 3.18 Å. Both Ce–Te bond lengths are 3.18 Å. Sb is bonded to six Ce atoms to form SbCe6 octahedra that share corners with six equivalent SbCe6 octahedra, edges with four equivalent SbCe6 octahedra, and edges with eight equivalent TeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Te is bonded to six Ce atoms to form TeCe6 octahedra that share corners with six equivalent TeCe6 octahedra, edges with four equivalent TeCe6 octahedra, and edges with eight equivalent SbCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.