We investigate the structural properties and vibrational (i.e., infrared and Raman) spectra of calcium, strontium, and cadmium aluminate sodalites with different extra-framework cations and anions using density functional theory. The anions studied in this work are ${\text{CrO}}_4^{2-}$, ${\text{MoO}}_4^{2-}$, ${\text{Se}}^{2-}$, ${\text{SeO}}_3^{2-}$, ${\text{S}}^{2-}$, ${\text{SO}}_4^{2-}$, ${\text{Te}}^{2-}$, and ${\text{TeO}}_3^{2-}$. The results are in good agreement with experiment both for structural and vibrational properties for compositions for which such properties are known from experiment. Results from DFT show that the cell parameters are a function of ionic radius as well as the number of atoms present in the structure. In addition, there is a direct correlation between the cell parameters and the frequency of $\text{Al}-\text{O}-\text{Al}$ vibrational modes. As the cell parameter increases, the asymmetric stretching modes shift to higher wavenumbers, whereas the symmetric modes (both stretching and bending) experience a red shift.

我们使用密度泛函理论研究了钙，锶和铝酸铝镉钙方钠石与不同骨架外阳离子和阴离子的结构性质和振动光谱（即红外和拉曼光谱）。在这项工作中研究的阴离子是${\text{铬}}_4^{2--}$， ${\text{O}}_4^{2--}$， ${\text{硒}}^{2-}$， ${\text{硒}}_3^{2-}$， ${\text{小号}}^{2-}$， ${\text{所以}}_4^{2-}$， ${\text{特}}^{2-}$和 ${\text{特奥}}_3^{2-}$。对于组合物的结构和振动性质，结果与实验都很好地吻合，对于这种组合物，这些性质可从实验中得知。DFT的结果表明，细胞参数是离子半径以及结构中存在原子数的函数。此外，小区参数与频率之间存在直接相关性$\text{铝}-\text{Ø}-\text{铝}$振动模式。随着像元参数的增加，非对称拉伸模式将移动到更高的波数，而对称模式（拉伸和弯曲）都会发生红移。