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应用晶格能极小化技术计算了19种磷酸铝分子筛的骨架晶格能．从计算结果发现这些磷酸铝分子筛彼此间的晶格能相差很小，而与磷酸铝致密相块磷铝矿（Berlinite）相差48～127kJ／mol．据此可以解释磷酸铝分子筛骨架结构的多样性和相似性．XRD数据表明在它们的结构中包含很短的AI－O键（0．1478nm）、P－O键（0．1348nm）和很长的AI－O键（0．1942nm）、P－O键（0．1678nm），O－T－O键角有大的分布范围（O－AI－O键角为98．62°～122．27°和O－P一O键角为92．36°～122．86°），平均AI—O一P键角在153°左右，并且具有更大的分布范围（114°～180°）．量子化学AMI计算结果表明，在AI—O一P键角由114°变化至180°而引起的能量改变很小（仅22．97kJ／mol），当AI一O一P键角为137．74°时能量最低.
The lattice energy of 19 kinds of aluminophosphate molecular sieves was calculated using the minimization of lattice energy. It is found from the calculation results that the lattice energies of these aluminophosphate molecular sieves differ little from each other and from 48 to 127 kJ / mol for the Berlinite, an aluminophosphate dense phase. This can explain the diversity and similarity of aluminum phosphate molecular sieve framework structure. XRD data showed that the short AI-O bond (0.1478 nm), the P-O bond (0.1348 nm) and the long AI-O bond (0.1942 nm) and the P-O bond 0.1678 nm). The O-T-O bond angle has a large distribution range (O-AI-O bond angle is 98.62 ° to 122.27 ° and O-P O bond angle is 92.36 ° to 122 .86 °), the average AI-O-P bond angle is about 153 °, and has a larger distribution range (114 ° -180 °). Quantum chemical AMI results show that the energy change caused by the change of AI-O-P bond angle from 114 ° to 180 ° is very small (only 22.97 kJ / mol). When the AI-O-P bond angle is 137.74 ° when the lowest energy.