Zeolite-like Topology Oxonitridosilicate La 3.6 Ba 1.7 Si 5 N 10 O 2.1 with Potential Applications in Nonlinear Optical Materials.

A novel zeolite-like topology oxonitridosilicate La 3.6 Ba 1.7 Si 5 N 10 O 2.1 with the space group Amm 2 (no. 38) and lattice parameters a = 9.5193 (3) Å, b = 16.7011 (5) Å, c = 26.0279 (8) Å, and Z = 12 has been synthesized by a high-temperature solid-state reaction. The crystal structure of La 3.6 Ba 1.7 Si 5 N 10 O 2.1 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 La 3.6 Ba 1.7 Si 5 N 10 O 2.1 demonstrated a stronger second-harmonic generation (SHG) response than that of SiO 2 .