A simulation study on the topotactic transformations from aluminophosphate AlPO(4)-21 to AlPO(4)-25

J Li; J Yu; K Wang; G Zhu; R Xu

doi:10.1021/ic010292k

A simulation study on the topotactic transformations from aluminophosphate AlPO(4)-21 to AlPO(4)-25

Inorg Chem. 2001 Nov 5;40(23):5812-7. doi: 10.1021/ic010292k.

Authors

J Li¹, J Yu, K Wang, G Zhu, R Xu

Affiliation

¹ State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130023, PR China.

PMID: 11681890
DOI: 10.1021/ic010292k

Abstract

Aluminophosphate AlPO(4)-21 (AWO), formulated /(CH(3))(2)NH(2)/[Al(3)P(3)O(12)(OH)], has been synthesized solvothermally by using dimethylamine as the template. Single-crystal X-ray diffraction analysis shows that AlPO(4)-21 crystallizes in the monoclinic space group P2(1)/n with a = 8.687(2) A, b = 17.428(5) A, c = 9.159(2) A, beta = 109.60(2) degrees, V = 1306.3(5) A(3), and Z = 4. XRD analysis shows that AlPO(4)-21 transforms to AlPO(4)-25 (ATV) upon calcination at 500 degrees C. The molecular dynamics simulation approach was used to investigate the topotactic transformations from AlPO(4)-21. The simulation study suggests that AlPO(4)-21 is energetically favored to transform to AlPO(4)-25, as well as other hypothetical forms, by the changing of the UUDD chains to the UDUD chains.