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The pressure and temperature evolution of the Ca3V2O8 crystal structure using powder X-ray diffraction

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The pressure and temperature evolution of the Ca3V2O8 crystal structure using powder X-ray diffraction

dc.contributor.author	Sánchez Martín, Josu
dc.contributor.author	Errandonea Ponce, Daniel
dc.contributor.author	Sadat Rahimi Mosafer, Houri
dc.contributor.author	Paszkowicz, Wojciech
dc.contributor.author	Minikayev, Roman
dc.contributor.author	Turnbull, Robin
dc.contributor.author	Berkowski, Marek
dc.contributor.author	Ibáñez Insa, Jordi
dc.contributor.author	Popescu, C.
dc.contributor.author	Fitch, Andrew
dc.contributor.author	Rodríguez Hernández, Plácida
dc.contributor.author	Muñoz, Alfonso
dc.date.accessioned	2023-06-26T16:24:49Z
dc.date.available	2023-06-26T16:24:49Z
dc.date.issued	2023
dc.identifier.citation	Sánchez Martín, Josu Errandonea Ponce, Daniel Sadat Rahimi Mosafer, Houri Paszkowicz, Wojciech Minikayev, Roman Turnbull, Robin Berkowski, Marek Ibáñez Insa, Jordi Popescu, C. Fitch, Andrew Rodríguez Hernández, Plácida Muñoz, Alfonso 2023 The pressure and temperature evolution of the Ca3V2O8 crystal structure using powder X-ray diffraction Crystengcomm 25 1240 1251
dc.identifier.uri	https://hdl.handle.net/10550/88546
dc.description.abstract	We present a comprehensive experimental study of the crystal structure of calcium vanadate (Ca3V2O8) under systematic temperature and pressure conditions. The temperature evolution (4-1173 K) of the Ca3V2O8 structural properties is investigated at ambient pressure. The pressure evolution (0-13.8 GPa) of the Ca3V2O8 structural properties is investigated at ambient temperature. Across all pressures and temperatures used in the present work, the Ca3V2O8 crystal structure was determined by Rietveld refinement of powder X-ray diffraction data. The experimental high-pressure data are also supported by density-functional theory calculations. According to the high-pressure results, Ca3V2O8 undergoes a pressure-induced structural phase transition at a pressure of 9.8(1) GPa from the ambient pressure trigonal structure (space group R3c) to a monoclinic structure (space group Cc). The experimentally determined bulk moduli of the trigonal and monoclinic phases are, respectively, B0 = 69(2) GPa and 105(12) GPa. The trigonal to monoclinic phase transition appears to be prompted by non-hydrostatic conditions. Whilst the trigonal and monoclincic space groups show a group/subgroup relationship, the discontinuity in the volume per formula unit observed at the transition indicates a first order phase transition. According to the high-temperature results, the trigonal Ca3V2O8 structure persists over the entire range of studied temperatures. The pressurevolume equation of state, axial compressibilities, Debye temperature (264(2) K), and thermal expansion coefficients are all determined for the trigonal Ca3V2O8 structure.
dc.language.iso	eng
dc.relation.ispartof	Crystengcomm, 2023, vol. 25, p. 1240-1251
dc.subject	Ciència dels materials
dc.title	The pressure and temperature evolution of the Ca3V2O8 crystal structure using powder X-ray diffraction
dc.type	journal article
dc.date.updated	2023-06-26T16:24:50Z
dc.identifier.doi	10.1039/D2CE01676A
dc.identifier.idgrec	160559
dc.rights.accessRights	open access