Materials with different frameworks and topologies have an important place in various scientific applications, and several such compounds have been developed over the past few years. The insights offered by such developments have altered the thought process behind material formation and their potential topologies. Materials with certain particular frameworks are often channelized toward specific applications, based on the understandings then; however, these materials may also offer a considerable number of topologies and are finding new applications that were considered unviable a few decades ago. Among the most prominent and well-understood materials that form such frameworks are aluminosilicates. Although most of these classes of compounds are natural in origin, specific applications based on these materials have only recently been developed, because of limitations in understanding their precise chemical and structural details.

In this work, we synthesized a new phosphosilicate compound, using a microwave-assisted solid-state synthesis method. The lattice parameters of the crystalline compound were estimated from first-principle calculations, and the space group was identified through a least-squares method. The detailed structure solution was carried out through a simulated annealing method, which estimated the agreement between the assumed model and the observed diffraction pattern and chemical restraints. Therefore, the crystal structure solved was verified through the Rietveld refinement and maximum-entropy method (MEM) analysis. High-resolution transmission electron microscopy (HRTEM) was also used to confirm the lattice parameters of the solved crystal structure. Photoluminescence properties of the structure were also studied by activating it with the broadband-emitting activator (Eu²⁺), and the structural and luminescence correlation was also verified.

Figure 1. Rietveld refinement of the powder X-ray diffraction profile of NaCa₃PSiO₈. Data (point) and fit (lines), different profile, and expected reflection positions are displayed. The inset shows the coordination environment of the major cations in the structure.