ic500291v_si_002.cif (19.91 kB)
Electron-Deficient Telluride Cs3Cu20Te13 with Sodalite-Type Network: Syntheses, Structures, and Physical Properties
dataset
posted on 2014-06-02, 00:00 authored by Wen-Juan Huai, Jin-Ni Shen, Hua Lin, Ling Chen, Li-Ming WuThe 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) Å3, and Z = 4. The three-dimensional network is constructed
by (CuTe)12 tetrakaidecahedra centered by different guest
species (either a Cs+ or a Te2–@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.