Synthesis, Crystal Structure, and Characterization of a New Borosilicate: Li ₂ Ba ₃ Y ₃ B ₅ SiO ₁₈

A new compound, Li 2 Ba 3 Y 3 B 5 SiO 18 was synthesized using a conventional solid state reaction method. It crystallizes in the orthorhombic system, space group Pnma with unit‐cell parameters a = 22.7973(8), b = 10.4427(8), c = 6.7671(4) and Z = 4. In the structure, the [BSiO 6 ] dimers and isolated BO 3 triangles are linked by Y‐O polyhedra to form an infinite three‐dimensional (3D) framework filled in the voids by cations. Functional groups presented in the sample were identified by FTIR spectrum. UV–vis–NIR diffuse reflectance spectrum and thermal analysis, were performed on the reported material. Combining first‐principles electronic structure calculations with density functional theory (DFT) methods was used to investigate the structure‐property relationship.