Computational design of new DUV NLO fluorooxoborates with [BO 3 ] : [BO 3 F] = 2 : 1 via an anionic framework dimensionality-fixed strategy

At a 2 : 1 [BO 3 ] : [BO 3 F] ratio, CaB 3 O 5 F features a 1D chain (SHG d 23 =1.12 V) pm V −1 and CaB 6 O 9 F 2 forms a 2D layer (Δ n = 0.101). This fills a structural gap and advances the design of DUV NLO fluorooxoborates.