A nonlinear optical (NLO) carbonatoperoxovanadate, Rb 3 VO(O 2 ) 2 CO 3 , was synthesized through a simple solution‐evaporation method in phase‐pure form. Single‐crystal X‐ray diffraction revealed that the structure of Rb 3 VO(O 2 ) 2 CO 3 consists of important noncentrosymmetric (NCS) chromophores, that is, π‐delocalized (CO 3 ) 2− groups, a second‐order Jahn–Teller (SOJT) distortive V 5+ cation, and π‐localized distorted O 2 2− groups, as well as charge‐balancing polarizable Rb + ions. The powder second‐harmonic generation (SHG) measurements indicated that Rb 3 VO(O 2 ) 2 CO 3 is phase‐matchable (Type I) and exhibits a remarkably strong SHG response circa 21.0 times that of potassium dihydrogen phosphate (KDP), which is the largest efficiency observed among carbonate NLO materials. First‐principles calculation analysis suggests that the extremely large SHG response of Rb 3 VO(O 2 ) 2 CO 3 is attributed to the synergistic effect of the cooperation of all the constituting NCS chromophores.
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Zou et al. (2018) studied this question.
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