Unexpected aliovalent cation substitution between two NLO materials LiBa₃Bi₆(SeO₃)₇F₁₁ and Ba₃Bi₆.₅(SeO₃)₇F₁₀.₅O₀.₅

One new combination, alkali-metal and alkaline earth-metal selenite fluoride, LiBa₃Bi₆(SeO₃)₇F₁₁ (LBBSF) and its analogue Ba₃Bi₆.₅(SeO₃)₇F₁₀.₅O₀.₅ (BBSF) were reported here for the first time. Unusual aliovalent cation substitution between them affected the layer thickness and made the bond strains of [SeO₃] enhanced, thereby inducing greater distortions and affecting the SHG efficiencies. This work may provide thoughts for exploring new NLO materials.