A new noncentrosymmetric tellurite: BaMo2Te2O11(H2O) with {Mo(1)Mo(2)O10}n spiral chains

A new noncentrosymmetric three-dimensional tellurite with second-order nonlinear optical property, BaMo2Te2O11(H2O), was synthesized by the hydrothermal reaction of Ba(OH)2, TeO2 and MoO3. It is characterized by single-crystal X-ray diffraction and spectral properties. The compound contains {Mo(1)Mo(2)O10}n infinite spiral chains, which are linked into infinite anionic layers along ab plane by Te(1)O5 and Te(2)O4 polyhedra. Ba2+ cations are intercalated between the layers. Energy band of the compound is calculated and analyzed, the band gap is 3.23 eV, it indicates the solid-state compound of BaMo2Te2O11(H2O) is an insulator and the value is consistent well with the experimental value of 3.18 eV.