Crystal Structure, Energy Band and Optical Properties of Phosphate In(PO3)3

摘要

The crystal of the title compound (InP3O9, Mr = 351.73) has been prepared and structurally determined by X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group Cc with a = 13.545(6), b = 19.603(7), c = 9.672(4)(A), β = 127.196(4)°, V = 2045.6(14)(A)3 and Z = 12. The compound, with a three-fold superstructure, has two kinds of infinite chains of PO4 tetrahedra along the c axis. The absorption and luminescence spectra of In(PO3)3 powder have been measured. The calculated results of crystal energy band structure by DFT indicate that the solid state is kind of insulator. What is more, the bonding and optical properties were also investigated with the CASTEP code.