Electron-Deficient Telluride Cs3Cu20Te13 with Soda lite-Type Network: Syntheses, Structures, and Physical Properties

The first sodalite-type telluride, Cs3Cu20Te13, has been successfully synthesized by solid-state reactions. The single-crystal X-ray diffraction data reveal its cubic symmetry and lattice parameters of a = 14.7557(6) angstrom, V = 3212.8(2) angstrom(3), and Z = 4. The three-dimensional network is constructed by (CuTe)(12) tetrakaidecahedra centered by different guest species (either a Cs+ or a Te2-@Cu-8 cube) extending in a 2 X 2 x 2 supercell with respect to the conventional sodalite. Density functional theory analysis uncovers the unique feature of the p-type metallic sodalite framework accommodating anionic guest species, which agrees well with the experimental metallic electrical conductivity and Pauli paramagnetism.