Zeolite-like Topology Oxonitridosilicate La_3.6Ba_1.7Si₅N₁₀O_{2.1 with Potential Applications in Nonlinear Optical Materials}

A novel zeolite-like topology oxonitridosilicate La3.6Ba1.7Si5N10O2.1 with the space group Amm2 (no. 38) and lattice parameters a = 9.5193 (3) & Aring;, b = 16.7011 (5) & Aring;, c = 26.0279 (8) & Aring;, and Z = 12 has been synthesized by a high-temperature solid-state reaction. The crystal structure of La3.6Ba1.7Si5N10O2.1 has four different kinds of tiling, and the cages in the structure are filled with La, Ba, and O atoms. The presence of a noncentrosymmetric space group further suggests its potential for nonlinear optical (NLO) applications, and La3.6Ba1.7Si5N10O2.1 demonstrated a stronger second-harmonic generation (SHG) response than that of SiO2.