Hydroxyfluorooxoborate (NH4)[C(NH2)3][B3O3F4(OH)] for exploring the effects of cation substitution on structure and optical properties

Cation substitution is a straightforward but effective technique for improving the structure and properties; however, controlling directed substitution still poses significant difficulties. Herein, a metal-free hydroxyfluorooxoborate (NH4)[C(NH2)3][B3O3F4(OH)] has been synthesized using the strategy of heterologous substitution based on the template of A2[B3O3F4(OH)]. Tunable structure and optical properties have been achieved via varied A-site cation substitution. The intrinsic mechanism for this tunability was established by crystallography and theoretical research.