Abstract
Inorganic molecular crystals (IMCs) are attracting significant scientific interest due to their distinctive anisotropic crystal structure. The molecular units in the form of cages are the fundamental unit of these materials and most of their properties are dependent on the geometry, their arrangement and the interactions present in between these cages. This work is carried out to shed light on the structural arrangement and the interaction properties of three IMCs including antimony oxide (Sb2O3), phosphorous tri-selenium (P4Se3) and phosphorous trioxide (P4O6) in zero dimensions. The reported calculations were carried out using density Functional Theory (DFT) to investigate the interactions between the cages based on ETS-NOCV, NBO, Wiberg bond indices and QTAIM analysis. The results revealed weak VdWs association along the inter-cages and significant covalent bonding within the cage. The investigation shows that Sb2O3 and P4Se3 IMCs have potential applications in high-pressure and stress-bearing materials.
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