Cd_2B_2O_5 and α-Cd_3B_2O_6: Comparison of the Structures and Properties

摘要

The Cd_2B_2O_5 crystal has been synthesized by solid state reaction and characterized by single-crystal X-ray diffraction. A comparison of the crystal structures of Cd_2B_2O_5 and α-Cd_3B_2O_6 indicates that they all take BO_3 triangles and CdO_6 polyhedra as fundamental building units and crystallize in three-dimensional framework structure. The B-O groups in the crystal structures of Cd_2B_2O_5 and α-Cd_3B_2O_6 are isolated. The IR spectrum and thermal analyses of Cd_2B_2O_5 and α-Cd_3B_2O_6 are carried out to characterize. And the first-principle theoretical studies are also carried out for the first time, to aid the understanding of electronic structures.