Electron-deficient telluride Cs3Cu20Te13 with sodalite-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) Å, V = 3212.8(2) Å(3), and Z = 4. The three-dimensional network is constructed by (CuTe)12 tetrakaidecahedra centered by different guest species (either a Cs(+) or a Te(2-)@Cu8 cube) extending in a 2 × 2 × 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.