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Here, centrosymmetric [SHC(NH\n                    <jats:sub>2<\/jats:sub>\n                    )\n                    <jats:sub>2<\/jats:sub>\n                    ]\n                    <jats:sub>2<\/jats:sub>\n                    CdBr\n                    <jats:sub>4<\/jats:sub>\n                    (\n                    <jats:bold>1<\/jats:bold>\n                    ) and\n                    <jats:italic>pseudo<\/jats:italic>\n                    \u20102D layered [SC(NH\n                    <jats:sub>2<\/jats:sub>\n                    )\n                    <jats:sub>2<\/jats:sub>\n                    ]\n                    <jats:sub>2<\/jats:sub>\n                    CdBr\n                    <jats:sub>2<\/jats:sub>\n                    (\n                    <jats:bold>2<\/jats:bold>\n                    ), as well as\n                    <jats:italic>pseudo<\/jats:italic>\n                    \u20103D noncentrosymmetric [SC(NH\n                    <jats:sub>2<\/jats:sub>\n                    )\n                    <jats:sub>2<\/jats:sub>\n                    ]\n                    <jats:sub>2<\/jats:sub>\n                    CdCl\n                    <jats:sub>2<\/jats:sub>\n                    <jats:bold>(3)<\/jats:bold>\n                    are successfully synthesized through the introduction of\n                    <jats:italic>\u03c0<\/jats:italic>\n                    \u2010conjugated SC(NH\n                    <jats:sub>2<\/jats:sub>\n                    )\n                    <jats:sub>2<\/jats:sub>\n                    groups. Compared to ionic compound\n                    <jats:bold>1<\/jats:bold>\n                    containing full\u2010halogen coordination tetrahedra, covalent compounds\n                    <jats:bold>2<\/jats:bold>\n                    and\n                    <jats:bold>3<\/jats:bold>\n                    featuring novel polar [SC(NH\n                    <jats:sub>2<\/jats:sub>\n                    )\n                    <jats:sub>2<\/jats:sub>\n                    ]\n                    <jats:sub>2<\/jats:sub>\n                    CdX\n                    <jats:sub>2<\/jats:sub>\n                    (X = Br, Cl) tetrahedral units demonstrate enhanced bandgaps (&gt;4\u00a0eV) and birefringences (&gt;0.3@546\u00a0nm) due to the unique coordination environment. Remarkably,\n                    <jats:bold>3<\/jats:bold>\n                    exhibits a strong second\u2010harmonic generation (SHG) response (2.1 \u00d7 KH\n                    <jats:sub>2<\/jats:sub>\n                    PO\n                    <jats:sub>4<\/jats:sub>\n                    (KDP)), high laser\u2010induced damage thresholds (30 \u00d7 AgGaS\n                    <jats:sub>2<\/jats:sub>\n                    (AGS), and excellent water stability. The birefringence of\n                    <jats:bold>3<\/jats:bold>\n                    is the largest among the hybrid halides NLO crystals containing d\n                    <jats:sup>10<\/jats:sup>\n                    metal cations. Detailed theoretical calculations confirm that such a modified double\u2010site dual functional building units (FBUs) substitution is an effective strategy for designing superior optical materials with large birefringence and strong SHG response, paving the way for the development of high\u2010performance devices in related fields.\n                  <\/jats:p>","DOI":"10.1002\/smll.202412173","type":"journal-article","created":{"date-parts":[[2025,1,27]],"date-time":"2025-01-27T02:23:09Z","timestamp":1737944589000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":26,"title":["Designing Polar Covalent Hybrid Cadmium\u2010Based Chalcohalides Ultraviolet Nonlinear Optical Crystal with Strong Optical Anisotropy via Double\u2010Site Dual FBUs Tailoring"],"prefix":"10.1002","volume":"21","author":[{"given":"Yi\u2010Fan","family":"Fu","sequence":"first","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  180 Siwangting Road Yangzhou 250002 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wen\u2010Dong","family":"Yao","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  180 Siwangting Road Yangzhou 250002 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiajing","family":"Wu","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  180 Siwangting Road Yangzhou 250002 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qiao\u2010Feng","family":"Huang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  180 Siwangting Road Yangzhou 250002 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu\u2010Mei","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  180 Siwangting Road Yangzhou 250002 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenfeng","family":"Zhou","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  180 Siwangting Road Yangzhou 250002 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenlong","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  180 Siwangting Road Yangzhou 250002 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9703-1537","authenticated-orcid":false,"given":"Sheng\u2010Ping","family":"Guo","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  180 Siwangting Road Yangzhou 250002 China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,1,26]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.4c00394"},{"key":"e_1_2_7_1_2","doi-asserted-by":"publisher","DOI":"10.1631\/FITEE.1800744"},{"key":"e_1_2_7_1_3","doi-asserted-by":"publisher","DOI":"10.3390\/app8020233"},{"key":"e_1_2_7_1_4","doi-asserted-by":"publisher","DOI":"10.1063\/1.4867517"},{"key":"e_1_2_7_1_5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.2c01051"},{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00340-009-3554-4"},{"key":"e_1_2_7_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.19950070118"},{"key":"e_1_2_7_2_3","doi-asserted-by":"publisher","DOI":"10.1063\/1.88861"},{"key":"e_1_2_7_2_4","doi-asserted-by":"publisher","DOI":"10.1364\/JOSAB.6.000622"},{"key":"e_1_2_7_2_5","doi-asserted-by":"publisher","DOI":"10.1063\/1.2194147"},{"key":"e_1_2_7_2_6","doi-asserted-by":"publisher","DOI":"10.1143\/JJAP.36.700"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.287.5462.2451"},{"key":"e_1_2_7_3_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41566-023-01228-7"},{"key":"e_1_2_7_3_3","doi-asserted-by":"publisher","DOI":"10.1002\/adma.200800495"},{"key":"e_1_2_7_3_4","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202215145"},{"key":"e_1_2_7_3_5","doi-asserted-by":"publisher","DOI":"10.1039\/D3QI00297G"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.3c00575"},{"key":"e_1_2_7_4_2","doi-asserted-by":"publisher","DOI":"10.1039\/D3CS00691C"},{"key":"e_1_2_7_4_3","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.1c00959"},{"key":"e_1_2_7_4_4","first-page":"083","volume":"38","author":"Liu X. 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