Synthesis, Crystal Structure, and Optical Properties of a New Sodium-Cadmium Carbonate Na4Cd3(CO3)(4)(OH)(2)

摘要

The carbonate Na4Cd3(CO3)(4)(OH)(2) was synthesized by hydrothermal methods and the crystal structure was established by single-crystal X-ray diffraction. Na4Cd3(CO3)(4)(OH)(2) crystallizes in the monoclinic system with space group P2(1)/c (No. 14). The structure of Na4Cd3(CO3)(4)(OH)(2) is built-up from [Cd-3(CO3)(4)(OH)(2)](infinity) layers which are separated by Na(1) and Na(2) atoms. In addition, the UV/Vis-IR diffuse reflectance spectra exhibit that it has the relatively wide bandgaps of 5.40 eV. Electronic structure and linear optical properties are studied by First-principle theoretical calculation.