{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Romagnoli L"],"funding":["HORIZON EUROPE Framework Programme","Network for Energy Sustainable Transition","Italian Super Computing Resource Allocation initiative"],"pagination":["e202500466"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12640665"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["26(22)"],"pubmed_abstract":["Solid solutions of the chalcogenide perovskites BaHfS<sub>3</sub> and BaZrS<sub>3</sub> are synthesized and studied in detail across the entire composition interval by X-ray diffraction, UV-vis spectroscopy, and theoretical calculations. The results obtained extend those previously obtained by the same authors in previous works, giving a deeper insight into the structure-electronic properties relationship of these materials. Furthermore, high-resolution synchrotron radiation powder X-ray diffraction data are obtained for pure BaHfS<sub>3</sub> and BaZrS<sub>3</sub>. In particular, the analysis of a higher number of compositions reveals that the cell volume of the solid solutions decreases linearly with increasing Hf content, while the unit cell axes, though showing a decreasing behavior with increasing Hf content, do not show a well-defined trend. The bandgap values of the solid solutions show a more complex relationship with the composition and unit cell volume, that is, values of Hf/(Hf + Zr) ratio below 40% do not exert a significant influence on the bandgap value, which remains practically constant, and then it increases substantially up to reach the value for pure BaHfS<sub>3</sub>. The comparison of the experimental data with density functional theory calculations reveals a satisfactory agreement."],"journal":["Chemphyschem : a European journal of chemical physics and physical chemistry"],"pubmed_title":["A Detailed Experimental and Theoretical Study of the Crystalline and Electronic Structure of BaHf&lt;sub&gt;(1-x)&lt;/sub&gt;Zr&lt;sub&gt;x&lt;/sub&gt;S&lt;sub&gt;3&lt;/sub&gt; Solid Solutions (0 ≤ x ≤ 1)."],"pmcid":["PMC12640665"],"funding_grant_id":["PE2421852F05911E","B53C22004070006","101129751","870313","HP10C69BAI 2025"],"pubmed_authors":["Motta A","Romagnoli L","Latini A"],"additional_accession":[]},"is_claimable":false,"name":"A Detailed Experimental and Theoretical Study of the Crystalline and Electronic Structure of BaHf&lt;sub&gt;(1-x)&lt;/sub&gt;Zr&lt;sub&gt;x&lt;/sub&gt;S&lt;sub&gt;3&lt;/sub&gt; Solid Solutions (0 ≤ x ≤ 1).","description":"Solid solutions of the chalcogenide perovskites BaHfS<sub>3</sub> and BaZrS<sub>3</sub> are synthesized and studied in detail across the entire composition interval by X-ray diffraction, UV-vis spectroscopy, and theoretical calculations. The results obtained extend those previously obtained by the same authors in previous works, giving a deeper insight into the structure-electronic properties relationship of these materials. Furthermore, high-resolution synchrotron radiation powder X-ray diffraction data are obtained for pure BaHfS<sub>3</sub> and BaZrS<sub>3</sub>. In particular, the analysis of a higher number of compositions reveals that the cell volume of the solid solutions decreases linearly with increasing Hf content, while the unit cell axes, though showing a decreasing behavior with increasing Hf content, do not show a well-defined trend. The bandgap values of the solid solutions show a more complex relationship with the composition and unit cell volume, that is, values of Hf/(Hf + Zr) ratio below 40% do not exert a significant influence on the bandgap value, which remains practically constant, and then it increases substantially up to reach the value for pure BaHfS<sub>3</sub>. The comparison of the experimental data with density functional theory calculations reveals a satisfactory agreement.","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Nov","modification":"2026-06-05T18:47:13.287Z","creation":"2026-05-20T03:13:49.224Z"},"accession":"S-EPMC12640665","cross_references":{"pubmed":["40947107"],"doi":["10.1002/cphc.202500466"]}}