Design Rules and Discovery of Face-Sharing Hexagonal Perovskites
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| Format: | Preprint |
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2025
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| _version_ | 1866918325653602304 |
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| author | Swamynadhan, M. J. Jung, Gwan Yeong Omprakash, Pravan Mishra, Rohan |
| author_facet | Swamynadhan, M. J. Jung, Gwan Yeong Omprakash, Pravan Mishra, Rohan |
| contents | Hexagonal perovskites with face-sharing octahedral connectivity are an underexplored class of materials. We propose quantitative design principles for stabilizing face-sharing ABX3 hexagonal perovskites based on a comparative analysis of oxides and sulfides. By mapping structural preferences across a phase-space defined by an electronegativity-corrected tolerance factor and the Shannon radius of the A-site cations, we identify distinct thresholds that separate hexagonal phases from competing cubic polymorphs having corner-sharing octahedral connectivity. Our analysis reveals that sulfides differ significantly from oxides due to the increased covalency of the transition metal-sulfur bonds, which enables broader compositional flexibility. Applying these principles, we predict a set of thermodynamically formable ABO3 and ABS3 compounds that are likely to adopt face-sharing octahedral connectivity. These findings establish a predictive framework for designing hexagonal perovskites, highlighting sulfides as promising candidates for obtaining quasi-one-dimensional materials having transition-metal cations for novel ferroic phenomena. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_09088 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Design Rules and Discovery of Face-Sharing Hexagonal Perovskites Swamynadhan, M. J. Jung, Gwan Yeong Omprakash, Pravan Mishra, Rohan Materials Science Hexagonal perovskites with face-sharing octahedral connectivity are an underexplored class of materials. We propose quantitative design principles for stabilizing face-sharing ABX3 hexagonal perovskites based on a comparative analysis of oxides and sulfides. By mapping structural preferences across a phase-space defined by an electronegativity-corrected tolerance factor and the Shannon radius of the A-site cations, we identify distinct thresholds that separate hexagonal phases from competing cubic polymorphs having corner-sharing octahedral connectivity. Our analysis reveals that sulfides differ significantly from oxides due to the increased covalency of the transition metal-sulfur bonds, which enables broader compositional flexibility. Applying these principles, we predict a set of thermodynamically formable ABO3 and ABS3 compounds that are likely to adopt face-sharing octahedral connectivity. These findings establish a predictive framework for designing hexagonal perovskites, highlighting sulfides as promising candidates for obtaining quasi-one-dimensional materials having transition-metal cations for novel ferroic phenomena. |
| title | Design Rules and Discovery of Face-Sharing Hexagonal Perovskites |
| topic | Materials Science |
| url | https://arxiv.org/abs/2508.09088 |