Theory-guided discovery of pressure-induced transitions in the fast-ion conductor BaSn F 4
Year: 2025
Type: article
Abstract: Fast-ion conductors such as BaSn F 4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. However, the behavior of these materials under extreme conditions remains poorly understood, despite the relevance of pressure-induced modifications for tuning functional properties. In this study, we combine density functional theory (DFT) calculations with high-pressure experiments to investigate the structural evolution of BaSn F 4 up to 40 GPa. DFT predicts two pressure-induced phase transitions: from the ambient-pressure tetragonal P 4 / phase to a monoclinic P 2 1 / m -I structure at 10 GPa, and subsequently to a denser monoclinic P 2 1 /m-II phase at 32 GPa. The first transition is experimentally confirmed via angle-dispersive X-ray diffraction, Raman spectroscopy, and electrical resistivity measurements, all performed at ambient temperature. The second transition is supported by distinct changes in high-pressure Raman modes and resistivity behavior, consistent with a further structural reorganization. These findings not only clarify the high-pressure phase diagram of BaSn F 4 , but also shed light on the potential for pressure-tuned ionic transport in fluorostannate-based solid electrolytes.
DOI: 10.1103/sk37-q99z
Language: English
Subfield: Geophysics
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: hybrid
Funders: UK Research and Innovation, Ministerio de Ciencia, Innovación y Universidades, European Commission, Generalitat de Catalunya, Generalitat Valenciana, Ministerio de Ciencia e Innovación, Medical Research Council, Agencia Nacional de Promoción Científica y Tecnológica, European Regional Development Fund, Agencia Estatal de Investigación, NextGenerationEU
Awards: G1047231290, G1053603448, G1066896890, G1105844351, G1175115578, G1204740081, G120905174, G121809054, G1235396376, G1272927172, G1422035950, G1530851820, G1610934229, G1619921146, G1622782223, G1689424966, G1792285136, G1816785298, G1849214496, G1855990336, G2064873908, G210041235, G2180319856, G2204489207, G2262748287, G2293870373, G2309174360, G2601397997, G2660406951, G279363373, G280048558, G2988934680, G3005324705, G300979063, G3163709047, G3220251042, G3291038552, G34346518, G3480869486, G348919436, G3518538256, G3546882995, G3565621276, G357246561, G363809202, G3681454997, G377492718, G3857581125, G3897358421, G3981308708, G4005634779, G401567910, G4023678328, G4042783231, G410571670, G4191523221, G4244759803, G425668148, G430777504, G4442677895, G451917667, G4526231891, G4600377039, G464105488, G4735775786, G4904980878, G491712853, G5080475149, G5195188938, G5212521458, G5218094758, G5250496101, G5297624039, G529962013, G531036588, G5404395142, G5421974903, G542927270, G5482195507, G5539308778, G5635532810, G5738086725, G5922099756, G5967599077, Efectos de la presión en las propiedades de diversos materiales con posibles aplicaciones tecnológicas, G624877701, G69051668, G6930660739, G7084143925, G7173055161, G7258688402, G7541047662, Planetary Original Diagnostics at Extreme Conditions with Raman Spectroscopy, G7805626310, G7842010694, G7863371703, G7882809795, G792975244, G8258649633, G8306081114, G8497050386, G8546142835, G8568794117, G8920660035, G897484643, G929308097, G99296377
OpenAlex ID: W4415944616