A simulation study on the topotactic transformations from aluminophosphate AlPO4-21 to AlPO4-25

Aluminophosphate AlPO4-21 (AWO), formulated [(CH3)(2)NH2][Al3P3O12(OH)], has been synthesized solvothermally by using dimethylamine as the template. Single-crystal X-ray diffraction analysis shows that AlPO4-21 crystallizes in the monoclinic space group P2(1)/n with a = 8.687(2) Angstrom, b = 17.428(5) Angstrom, c = 9.159(2) Angstrom, beta = 109.60(2)degrees, V = 1306.3(5) Angstrom (3), and Z = 4. XRD analysis shows that AlPO4-21 transforms to AlPO4-25 (ATV) upon calcination at 500 degreesC. The molecular dynamics simulation approach was used to investigate the topotactic transformations from AlPO4-21. The simulation study suggests that AlPO4-21 is energetically favored to transform to AlPO4-25, as well as other hypothetical forms, by the changing of the UUDD chains to the UDUD chains.