New pressure-induced polymorphic transitions of anhydrous magnesium sulfate

Benmakhlouf, A.; Errandonea, Daniel; Bouchenafa, M.; Maabed, S.; Bouhemadou, A.; Bentabet, A.

doi:10.1039/c7dt00539c

Cited by 25 publications

(23 citation statements)

References 62 publications

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“…Interestingly, scheelite has been predicted to be a post-zircon polymorph of MgSO4 [202], which is in total agreement with the structural sequence found in zircon-type oxides. The structural sequence found in MgSO4 [202] has also been predicted for CrVO4-type TiSiO4 [79].…”

Section: Common Trends Of Pressure-induced Phase Transitionssupporting

confidence: 72%

“…The small size of sulphur makes it very difficult for ASO4 compounds to accommodate six oxygen atoms around S. Therefore, they prefer to increase the packing efficiency under compression by increasing the coordination of the A cation, thus taking the zircon structure near 17.5 GPa [202]. Interestingly, scheelite has been predicted to be a post-zircon polymorph of MgSO4 [202], which is in total agreement with the structural sequence found in zircon-type oxides. The structural sequence found in MgSO4 [202] has also been predicted for CrVO4-type TiSiO4 [79].…”

Section: Common Trends Of Pressure-induced Phase Transitionssupporting

confidence: 58%

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Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Errandonea

Garg

2018

Progress in Materials Science

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114

143

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AVO4 orthovanadates are materials of fundamental and technological importance due to the large variety of functional properties exhibited by them. These materials have potential applications such as scintillators, thermophosphors, photocatalysts, and cathodoluminescence materials among others. They are also used as laser-host crystals.Studies at high pressures and temperatures are helpful for understanding the physical properties of the solid state, in particular, the phase behaviour of AVO4 materials. For instance, they have contributed to the understanding of the macroscopic properties of orthovanadates in terms of microscopic mechanisms. A great progress has been made in the last decade towards the study of the pressure-effects on the structural, vibrational, and electronic properties of AVO4 compounds. Thanks to the combination of experimental and theoretical studies, novel metastable structures with interesting * Corresponding author, Email: daniel.errandonea@uv.es, Fax: (34) 96 3543146, Tel.: (34) 96 354 4475 physical properties have been discovered and the high-pressure structural sequence followed by AVO4 oxides has been understood. In this article, we will review highpressure studies carried out on the phase behaviour of different AVO4 compounds. The studied materials include rare-earth orthovanadates and other compounds; for example, BiVO4, FeVO4, CrVO4, and InVO4. In particular, we will focus on discussing the results obtained by different research groups, who have extensively studied orthovanadates up to pressures exceeding 50 GPa. We will make a systematic presentation and discussion of the different results reported in the literature. In addition, with the aim of contributing to the improvement of the actual understanding of the high-pressure properties of ternary oxides, the high-pressure behaviour of orhovanadates will be compared with related compounds; including phosphates, chromates, and arsenates. The behaviour of nanomaterials under compression will also be briefly described and compared with their bulk counterpart. Finally, the implications of the reported studies on technological developments and geophysics will be commented and possible directions for the future studies will be proposed.

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Section: Common Trends Of Pressure-induced Phase Transitionssupporting

confidence: 72%

Section: Common Trends Of Pressure-induced Phase Transitionssupporting

confidence: 58%

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Errandonea

Garg

2018

Progress in Materials Science

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114

143

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“…Density-functional theory (DFT) is a quantum mechanics calculation method that gives an accurate description of the structural and physical properties of different compounds, in particular, oxides [32]. Accuracy of the results previously obtained by using DFT on different oxides [31,33], including LiIO 3 [34], supports its application in the case of LiZn(IO 3 ) 3 .…”

Section: Density-functional Theory Calculationsmentioning

confidence: 96%

Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3

et al. 2019

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Synthesis and characterization of anhydrous LiZn(IO3)3 powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The synthesized powders exhibited a needle-like morphology after annealing at 400 °C. A crystal structure for the synthesized compound was proposed from powder X-ray diffraction and density-functional theory calculations. Rietveld refinements led to a monoclinic structure, which can be described with space group P21, number 4, and unit-cell parameters a = 21.874(9) Å, b = 5.171(2) Å, c = 5.433(2) Å, and  = 120.93(4)°. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected, and the vibrations associated with the different modes were discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO3)3, the characteristics of its infrared absorption spectrum, and the observed second-harmonic generation suggest it is a promising infrared non-linear optical material.

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“…In particular, the presence of H2O could dramatically influence the properties of minerals related to chalcomenite [38]. Two examples of it are Gypsum (CaSO4•2H2O, K0 = 44 GPa) [36], with a bulk modulus which is around 70% the bulk modulus of anhydrite (CaSO4, K0 = 64 GPa) [39], and MgSO4 hydrate (K0 = 50 GPa), with a bulk modulus which is around 80% the bulk modulus of MgSO4 (K0 = 62 GPa) [40]. Thus, our study on CuSeO3•2H2O is putting a constrain to the bulk modulus of CuSeO3, which has not been experimentally studied yet.…”

Section: Equation Of Statesmentioning

confidence: 99%

A High-pressure Investigation of the Synthetic Analogue of Chalcomenite, CuSeO<sub>3</sub>∙2H<sub>2</sub>O

González‐Platas¹,

Rodríguez‐Hernández²,

Múñoz³

et al. 2019

Preprint

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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 which 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 is also reported.

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New pressure-induced polymorphic transitions of anhydrous magnesium sulfate

Cited by 25 publications

References 62 publications

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3

A High-pressure Investigation of the Synthetic Analogue of Chalcomenite, CuSeO<sub>3</sub>∙2H<sub>2</sub>O

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