Heterocationic strategy to design a nonlinear optical crystal with a polar anti-perovskite structure.

ABSTRACT: The rational design of noncentrosymmetric (NCS) inorganic materials remains a longstanding challenge due to unpredictable solid-state reactions and stringent requirements on symmetry breaking. Although perovskites have been widely used as structural templates for NCS materials, their anti-perovskite counterparts remain unexplored. Here, by incorporating Cs⁺ and Cd²⁺ ions into a centrosymmetric Na₃Cl[MoO₄] template, we introduce a heterocationic strategy tailored for anion-centered anti-perovskites that, modifying the conventional BX₆ octahedra, yields the polar molybdate Cs₂NaCd₂Cl₃(MoO₄)₂. The heterocationic sublattice induces pronounced octahedral distortion, breaks inversion sym

SUBMITTER: Yang S 

PROVIDER: S-EPMC12748915 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature