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Open AccessArticle

A High-Pressure Investigation of the Synthetic Analogue of Chalcomenite, CuSeO3∙2H2O

1
Departmento de Física, Instituto Universitario de Estudios Avanzados en Física Atómica, Molecular y Fotónica (IUDEA), and MALTA Consolider Team, Universidad de La Laguna, Avda. Astrofísico Fco. Sánchez s/n, E-38206 La Laguna, Tenerife, Spain
2
Departamento Física, Malta Consolider Team, and Instituto de Materiales y Nanotecnología, Universidad de La Laguna, 38206 La Laguna, Tenerife, Spain
3
Malvern Panalytical B.V., Lelyweg 1, 7602 EA Almelo, The Netherlands
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Departamento de Física Aplicada - ICMUV - MALTA Consolider Team, Universitat de València, c/Dr. Moliner 50, 46100 Burjassot (Valencia), Spain
*
Authors to whom correspondence should be addressed.
Crystals 2019, 9(12), 643; https://doi.org/10.3390/cryst9120643
Received: 18 November 2019 / Revised: 2 December 2019 / Accepted: 3 December 2019 / Published: 5 December 2019
Synthetic chalcomenite-type cupric selenite CuSeO3∙2H2O has been studied at room temperature under compression up to pressures of 8 GPa by means of single-crystal X-ray diffraction, Raman spectroscopy, and density-functional theory. According to X-ray diffraction, the orthorhombic phase undergoes an isostructural phase transition at 4.0(5) GPa with the thermodynamic character being first-order. This conclusion is supported by Raman spectroscopy studies that have detected the phase transition at 4.5(2) GPa and by the first-principles computing simulations. The structure solution at different pressures has provided information on the change with pressure of unit–cell parameters as well as on the bond and polyhedral compressibility. A Birch–Murnaghan equation of state has been fitted to the unit–cell volume data. We found that chalcomenite is highly compressible with a bulk modulus of 42–49 GPa. The possible mechanism driving changes in the crystal structure is discussed, being the behavior of CuSeO3∙2H2O mainly dominated by the large compressibility of the coordination polyhedron of Cu. On top of that, an assignation of Raman modes is proposed based upon density-functional theory and the pressure dependence of Raman modes discussed. Finally, the pressure dependence of phonon frequencies experimentally determined is also reported. View Full-Text
Keywords: Cu(II); selenite; chalcomenite; crystal structure; X-ray diffraction; Raman spectroscopy; high pressure; equation of state; density functional theory Cu(II); selenite; chalcomenite; crystal structure; X-ray diffraction; Raman spectroscopy; high pressure; equation of state; density functional theory
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MDPI and ACS Style

Gonzalez-Platas, J.; Rodriguez-Hernandez, P.; Muñoz, A.; Rodríguez-Mendoza, U.R.; Nénert, G.; Errandonea, D. A High-Pressure Investigation of the Synthetic Analogue of Chalcomenite, CuSeO3∙2H2O. Crystals 2019, 9, 643. https://doi.org/10.3390/cryst9120643

AMA Style

Gonzalez-Platas J, Rodriguez-Hernandez P, Muñoz A, Rodríguez-Mendoza UR, Nénert G, Errandonea D. A High-Pressure Investigation of the Synthetic Analogue of Chalcomenite, CuSeO3∙2H2O. Crystals. 2019; 9(12):643. https://doi.org/10.3390/cryst9120643

Chicago/Turabian Style

Gonzalez-Platas, Javier; Rodriguez-Hernandez, Placida; Muñoz, Alfonso; Rodríguez-Mendoza, U. R.; Nénert, Gwilherm; Errandonea, Daniel. 2019. "A High-Pressure Investigation of the Synthetic Analogue of Chalcomenite, CuSeO3∙2H2O" Crystals 9, no. 12: 643. https://doi.org/10.3390/cryst9120643

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