Next Article in Journal
Synthesis, Single Crystal X-Ray Analysis, Prediction and Study of Pharmacological Activity of 4-(1H-Benzo[d]imidazol-2-yl)-1-Phenyl-1H-1,2,3-triazol-5-Amine and Its Solvates
Next Article in Special Issue
Dislocation Reaction Mechanism for Enhanced Strain Hardening in Crystal Nano-Indentations
Previous Article in Journal
Crystal Structures and High-Temperature Vibrational Spectra for Synthetic Boron and Aluminum Doped Hydrous Coesite
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
4
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
Show Figures

Figure 1

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop