Crystal growth and optical properties of a noncentrosymmetric molybdenum tellurite, Na2Te3Mo3O16†
Abstract
Single crystals of Na2Te3Mo3O16, with sizes up to 23 × 5 × 4 mm3, have been successfully grown by the top-seeded solution growth method for the first time. Na2Te3Mo3O16 crystallizes in the noncentrosymmetric monoclinic space group I2 with cell parameters a = 7.3130(15) Å, b = 11.236(2) Å, c = 8.2171(16) Å, and β = 97.26(3)° and Z = 2. The crystal is transparent in the wavelength range of 0.42–5.4 μm. In addition, band structure and density of states calculations for Na2Te3Mo3O16 were carried out using the total-energy code CASTEP, based on density functional theory.