{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Cui S"],"funding":["Natural Science Foundation of Tianjin City","National Natural Science Foundation of China","Natural Science Foundation of Tianjin"],"pagination":["e2204755"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9896038"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["10(4)"],"pubmed_abstract":["Oxychalcogenides capable of exhibiting excellent balance among large second-harmonic generation (SHG) response, wide band gap (E<sub>g</sub> ), and suitable birefringence (Δn) are ideal materials class for infrared nonlinear optical (IR NLO) crystals. However, rationally designing a new high-performance oxychalcogenide IR NLO crystal still faces a huge challenge because it requires the optimal orientations of the heteroanionic groups in oxychalcogenide. Herein, a series of antiperovskite-type oxychalcogenides, Ae<sub>3</sub> Q[GeOQ<sub>3</sub> ] (Ae = Ba, Sr; Q = S, Se), which were synthesized by employing the antiperovskite-type Ba<sub>3</sub> S[GeS<sub>4</sub> ] as the structure template. Their structures feature novel three-dimensinoal frameworks constructed by distorted [QAe<sub>6</sub> ] octahedra, which are further filled by [GeOQ<sub>3</sub> ] tetrahedra to form antiperovskite-type structures. Based on the unique antiperovskite-type structures, the favorable alignment of the polarizable [GeOQ<sub>3</sub> ] tetrahedra and distorted [QAe<sub>6</sub> ] octahedra have been achieved. These contribute the ideal combination of large SHG response (0.7-1.5 times that of AgGaS<sub>2</sub> ), wide E<sub>g</sub> (3.52-4.10 eV), and appropriate Δn (0.017-0.035) in Ae<sub>3</sub> Q[GeOQ<sub>3</sub> ]. Theoretical calculations and crystal structure analyses revealed that the strong SHG and wide E<sub>g</sub> could be attributed to the polarizable [GeOQ<sub>3</sub> ] tetrahedra and distorted [QAe<sub>6</sub> ] octahedra. This research provides a new exemplification for the design of high-performance IR NLO materials."],"journal":["Advanced science (Weinheim, Baden-Wurttemberg, Germany)"],"pubmed_title":["The Antiperovskite-Type Oxychalcogenides Ae<sub>3</sub> Q[GeOQ<sub>3</sub> ] (Ae = Ba, Sr; Q = S, Se) with Large Second Harmonic Generation Responses and Wide Band Gaps."],"pmcid":["PMC9896038"],"funding_grant_id":["22071179","51972230","52172006","51890864","51890865","20JCJQJC00060","21JCJQJC00090"],"pubmed_authors":["Hu Z","Cui S","Wang J","Wu Y","Yu H","Wu H"],"additional_accession":[]},"is_claimable":false,"name":"The Antiperovskite-Type Oxychalcogenides Ae<sub>3</sub> Q[GeOQ<sub>3</sub> ] (Ae = Ba, Sr; Q = S, Se) with Large Second Harmonic Generation Responses and Wide Band Gaps.","description":"Oxychalcogenides capable of exhibiting excellent balance among large second-harmonic generation (SHG) response, wide band gap (E<sub>g</sub> ), and suitable birefringence (Δn) are ideal materials class for infrared nonlinear optical (IR NLO) crystals. However, rationally designing a new high-performance oxychalcogenide IR NLO crystal still faces a huge challenge because it requires the optimal orientations of the heteroanionic groups in oxychalcogenide. Herein, a series of antiperovskite-type oxychalcogenides, Ae<sub>3</sub> Q[GeOQ<sub>3</sub> ] (Ae = Ba, Sr; Q = S, Se), which were synthesized by employing the antiperovskite-type Ba<sub>3</sub> S[GeS<sub>4</sub> ] as the structure template. Their structures feature novel three-dimensinoal frameworks constructed by distorted [QAe<sub>6</sub> ] octahedra, which are further filled by [GeOQ<sub>3</sub> ] tetrahedra to form antiperovskite-type structures. Based on the unique antiperovskite-type structures, the favorable alignment of the polarizable [GeOQ<sub>3</sub> ] tetrahedra and distorted [QAe<sub>6</sub> ] octahedra have been achieved. These contribute the ideal combination of large SHG response (0.7-1.5 times that of AgGaS<sub>2</sub> ), wide E<sub>g</sub> (3.52-4.10 eV), and appropriate Δn (0.017-0.035) in Ae<sub>3</sub> Q[GeOQ<sub>3</sub> ]. Theoretical calculations and crystal structure analyses revealed that the strong SHG and wide E<sub>g</sub> could be attributed to the polarizable [GeOQ<sub>3</sub> ] tetrahedra and distorted [QAe<sub>6</sub> ] octahedra. This research provides a new exemplification for the design of high-performance IR NLO materials.","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Feb","modification":"2026-03-27T16:48:23.168Z","creation":"2025-04-05T17:07:26.708Z"},"accession":"S-EPMC9896038","cross_references":{"pubmed":["36470657"],"doi":["10.1002/advs.202204755"]}}