The geopolymer specimen with the highest compressive strength was selected for XRD characterization. At the same time, according to different Na+ and H2O content of geopolymer molecular model, simulated XRD patterns were analyzed respectively. Actual and simulated XRD pattern are plotted in Fig. 3. Fig. 3a illustrated that a wide X-ray diffraction peak appears at the range of 2 theta from 12 to 40°. Compared XRD pattern of geopolymer and calcined coal gangue, it was found that the position of