正交晶系下AlPO_4－5类似物的骨架拓扑结构设计

ＡｌＰＯ_４－５分子筛是一种典型的具有十二元环主孔道的磷铝分子筛。它的骨架拓扑结构属六方晶系，我们发现这一结构可以演变成很多正交构型的骨架结构，本文采用计算机技术，在正交晶系中设计了与六方ＡｌＰＯ_４－５结构相关的６４种分子筛骨架拓扑结构，并计算了它们的理论ＸＲＤ谱图，讨论了它们存在的可能性，一个具有正交ＡｌＰＯ_４－５合成样品的ＸＲＤ谱图与所设计的结构中一个ＸＲＤ理论谱图吻合，证实了正交构型ＡｌＰＯ_４－５的存在。

The Design of Topological Framework Structure for Analogues Correlated to AlPO_4-5 in the Orthorhombic System

AlPO4-5 molecular sieve is one of typical aluminophosphates molecular sieves,which has a main porous system of 12 member rings. It belongs to hexagonal system. Now we had found the structure can be derived into a lot of orthogonal framework structures. In this paper, the 64 topological framework structures of analogues correlated to AlPO4-5 in the orthorhombic system have been designed by the computer modelling technique. Their theoretical X-ray powder diffraction patterns have beem calculated, and the probability of their existence has been discussed. The X-ray powder diffraction patterns of a synthesized orthogonal AlPO4-5 are in good agreement with the theoretical ones, It proves the existence of materials of orthogonal AlPO4-5.