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While this perspective has long enabled electronic tuning via elemental substitution within known frameworks, its application to the design of new crystal structures remains limited. In this study, we explore cation coordination preferences as a design guideline for understanding and biasing the stacking periodicity of oxygen-deficient [111]p-layered perovskites (p denotes a primitive cubic perovskite cell), which consist of sequential tetrahedral and octahedral layers. We statistically analyzed coordination environments across a crystallographic database, identifying each cation\u2019s coordination preference. By selecting appropriate cations with strong tetrahedral or octahedral coordination preferences, we successfully obtained two independent series of [111]p-layered perovskite compounds using different approaches: (i) elemental ratio tuning in the Ba\u2013Sc\u2013Ti\u2013Ge\u2013O system and (ii) valence-state control via nitridation in the Sr\u2013V\u2013O\u2013N system. The appropriate ratio of tetrahedral- and octahedral-preferring cations enables tuning of stacking tendencies. Additional parameters, such as cation size and external pressure, further influence the detailed local structures, as revealed by theoretical calculations. These results highlight the role of local coordination preference to rationally design infinite crystal architectures.<\/jats:p>","DOI":"10.1021\/jacs.6c06507","type":"journal-article","created":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T16:13:22Z","timestamp":1787069602000},"page":"36630-36639","source":"Crossref","is-referenced-by-count":0,"title":["Cation Coordination\nPreferences toward Stacking Design\nin Layered Perovskites along the Perovskite [111] Direction"],"prefix":"10.1021","volume":"148","author":[{"given":"Teppei","family":"Nagase","sequence":"first","affiliation":[{"name":"Institute of Innovative Research, Tokyo Institute of Technology , , 4259 Nagatsuta-cho, Midori-ku , , ,","place":["Yokohama, Kanagawa, Japan, 226-8501"]},{"name":"Graduate School of Science, Kyoto University , , Kitashirakawa Oiwake-cho, Sakyo-ku , ,","place":["Kyoto, Japan, 606-8502"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6995-9848","authenticated-orcid":true,"given":"Kanta","family":"Ogawa","sequence":"additional","affiliation":[{"name":"Graduate School of Science, Kyoto University , , Kitashirakawa Oiwake-cho, Sakyo-ku , ,","place":["Kyoto, Japan, 606-8502"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ryotaro","family":"Hanabusa","sequence":"additional","affiliation":[{"name":"Institute of Innovative Research, Tokyo Institute of Technology , , 4259 Nagatsuta-cho, Midori-ku , , ,","place":["Yokohama, Kanagawa, Japan, 226-8501"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1250-3057","authenticated-orcid":true,"given":"Takumi","family":"Nishikubo","sequence":"additional","affiliation":[{"name":"Institute of Innovative Research, Tokyo Institute of Technology , , 4259 Nagatsuta-cho, Midori-ku , , ,","place":["Yokohama, Kanagawa, Japan, 226-8501"]},{"name":"Kanagawa Institute of Industrial Science and Technology , 705-1 Shimoimaizumi , ,","place":["Ebina, Japan, 243-0435"]},{"name":"Institute of Integrated Research, Institute of Science Tokyo , , 4259 Nagatsuta-cho, Midori-ku , , ,","place":["Yokohama, Kanagawa, Japan, 226-8501"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kei","family":"Shigematsu","sequence":"additional","affiliation":[{"name":"Institute of Innovative Research, Tokyo Institute of Technology , , 4259 Nagatsuta-cho, Midori-ku , , ,","place":["Yokohama, Kanagawa, Japan, 226-8501"]},{"name":"Kanagawa Institute of Industrial Science and Technology , 705-1 Shimoimaizumi , ,","place":["Ebina, Japan, 243-0435"]},{"name":"Institute of Integrated Research, Institute of Science Tokyo , , 4259 Nagatsuta-cho, Midori-ku , , ,","place":["Yokohama, Kanagawa, Japan, 226-8501"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3927-0492","authenticated-orcid":true,"given":"Koji","family":"Kimoto","sequence":"additional","affiliation":[{"name":"National Institute for Materials Science , ,","place":["Ibaraki, Japan, 305-0044"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shuki","family":"Torii","sequence":"additional","affiliation":[{"name":"Institute of Materials Structure Science\/J-PARC Center, High Energy Accelerator Research Organization (KEK) , 203-1 Shirakata, Tokai , ,","place":["Ibaraki, Japan, 319-1106"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1085-4096","authenticated-orcid":true,"given":"Kazuhiro","family":"Mori","sequence":"additional","affiliation":[{"name":"Institute of Materials Structure Science\/J-PARC Center, High Energy Accelerator Research Organization (KEK) , 203-1 Shirakata, Tokai , ,","place":["Ibaraki, Japan, 319-1106"]},{"name":"Ibaraki University , , ,","place":["Tokai, Japan, 319-1106"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8378-321X","authenticated-orcid":true,"given":"Masaki","family":"Azuma","sequence":"additional","affiliation":[{"name":"Institute of Innovative Research, Tokyo Institute of Technology , , 4259 Nagatsuta-cho, Midori-ku , , ,","place":["Yokohama, Kanagawa, Japan, 226-8501"]},{"name":"Kanagawa Institute of Industrial Science and Technology , 705-1 Shimoimaizumi , ,","place":["Ebina, Japan, 243-0435"]},{"name":"Institute of Integrated Research, Institute of Science Tokyo , , 4259 Nagatsuta-cho, Midori-ku , , ,","place":["Yokohama, Kanagawa, Japan, 226-8501"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7960-1014","authenticated-orcid":true,"given":"Takafumi","family":"Yamamoto","sequence":"additional","affiliation":[{"name":"Institute of Innovative Research, Tokyo 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Lett."},{"issue":"22","key":"2026090312073766100_cit19","doi-asserted-by":"publisher","first-page":"8446","DOI":"10.1021\/jacs.1c02763","article-title":"Layered Perovskite\nOxyiodide with Narrow Band Gap and Long Lifetime Carriers for Water\nSplitting Photocatalysis","volume":"143","author":"Ogawa","year":"2021","journal-title":"J. Am. Chem. Soc."},{"issue":"14","key":"2026090312073766100_cit20","doi-asserted-by":"publisher","first-page":"5532","DOI":"10.1021\/acs.chemmater.3c00932","article-title":"Orbital Engineering\nin Sille\u0301n-Aurivillius Phase Bismuth Oxyiodide Photocatalysts\nthrough Interlayer Interactions","volume":"35","author":"Ogawa","year":"2023","journal-title":"Chem. Mater."},{"key":"2026090312073766100_cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.solidstatesciences.2023.107221","article-title":"Synthesis\nof Multi-Layered Perovskite Oxyiodides: Impact of Number of Perovskite\nLayers and Type of Halide Layer for Band Levels and Photocatalytic\nProperties","volume":"141","author":"Ogawa","year":"2023","journal-title":"Solid State Sci."},{"issue":"1","key":"2026090312073766100_cit22","doi-asserted-by":"publisher","first-page":"821","DOI":"10.1021\/jacs.4c13637","article-title":"Electrostatic Control\nof Electronic Structure in Modular Inorganic\nCrystals","volume":"147","author":"Ogawa","year":"2025","journal-title":"J. Am. Chem. 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Chem."},{"issue":"1","key":"2026090312073766100_cit33","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms5669","article-title":"Reversible\nNano-Structuring of SrCrO3-\u03b4 through Oxidation\nand Reduction at Low Temperature","volume":"5","author":"Zhang","year":"2014","journal-title":"Nat. Commun."},{"issue":"25","key":"2026090312073766100_cit34","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202302049","article-title":"Layered Monophosphate\nTungsten Bronzes [Ba(PO4)2]WmO3m\u20133\u202f: 2D Metals\nwith Locked Charge-Density-Wave Instabilities","volume":"62","author":"Nimoh","year":"2023","journal-title":"Angew. Chem., Int. 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