Structure, thermal expansion and incompressibility of MgSO4·9H2O, its relationship to meridianiite (MgSO4·11H2O) and possible natural occurrences

Fortes, A. Dominic; Knight, Kevin S.; Wood, Ian G.

doi:10.1107/s2052520616018266

Cited by 22 publications

(22 citation statements)

References 81 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We will compare now the compressibility of chalcomenite with related hydrated oxides. The obtained bulk modulus is similar to that of FeSO4•H2O (45 GPa) [12], MgSO4·9H2O (50 GPa) [35], and CaSO4•2H2O (44 GPa) [36]. It is known that hydrated oxides are more compressible than their dehydrated counterparts [37].…”

Section: Equation Of Statessupporting

confidence: 68%

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

González‐Platas¹,

Rodríguez‐Hernández²,

Múñoz³

et al. 2019

Preprint

View full text Add to dashboard Cite

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.

show abstract

Section: Equation Of Statessupporting

confidence: 68%

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

González‐Platas¹,

Rodríguez‐Hernández²,

Múñoz³

et al. 2019

Preprint

View full text Add to dashboard Cite

show abstract

“…Tick marks for NiSO 4 •9D 2 O are uppermost and those for water ice are below them Tests for convergence of the total energy and of structural parameters were done by varying the basis-set cut-offs and the reciprocal-space sampling. As described in our earlier paper (Fortes et al 2017b), we found that the recently developed Wu-Cohen GGA functional (Wu and Cohen 2006) gives more accurate structural parameters than PBE for these materials, changing the ~ 5% over-estimation of molar volume to a ~ 1% under-estimation.…”

Section: Density Functional Theory Calculationssupporting

confidence: 65%

“…The DFT + U calculations yield S-O and Ni-O distances that are longer than the experimental values and so the polyhedral volumes are too great by 3-5%. This is not a deficiency of the spin-polarised calculations or the adopted value of U eff , since the same differences were observed in MgSO 4 •9H 2 O (Fortes et al 2017b). Further comparisons will be made in the context of the 9-hydrate structure in the following section.…”

Section: Structure Determination and Completion (8-hydrate)mentioning

confidence: 92%

“…Structural parameters are given in Supplementary CIF data and selected bond distances and angles are reported in Table 2 for comparison with the DFT-derived values. Since the structure is isotypic with MgSO 4 •9D 2 O, readers are referred to Fortes et al (2017b) for a description of how the coordination polyhedra and interstitial water molecules are arranged. The following discussion will focus on comparisons with calculations and differences with the Mg analogue and with NiSO 4 octahydrate.…”

Section: Structure Determination and Completion (9-hydrate)mentioning

confidence: 99%

“…This work forms the final part of a series of three closely related papers. The first deals with the high-pressure behaviour of meridianiite (MgSO 4 •11H 2 O) and its decomposition to MgSO 4 •9H 2 O (Fortes et al 2017a): the second paper reports on the structure and thermoelastic properties of MgSO 4 •9H 2 O (Fortes et al 2017b). This third paper deals purely with the structures and properties of NiSO 4 •9H 2 O and NiSO 4 •8H 2 O.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Crystal structures of NiSO4·9H2O and NiSO4·8H2O: magnetic properties, stability with respect to morenosite (NiSO4·7H2O), the solid-solution series (MgxNi1−x)SO4·9H2O

et al. 2018

View full text Add to dashboard Cite

Since being discovered initially in mixed-cation systems, a method of forming end-member NiSO 4 •9H 2 O and NiSO 4 •8H 2 O has been found. We have obtained powder diffraction data from protonated analogues (with X-rays) and deuterated analogues (using neutrons) of these compounds over a range of temperatures, allowing us to determine their crystal structures-including all H-atoms-and to characterise the transitions on warming from 220 to 278 K; glass → 9-hydrate → 8-hydrate + ice → 7-hydrate + ice → partial melt (7-hydrate + liquid). NiSO 4 •8D 2 O is triclinic, space-group P1 , Z = 2, with unit cell parameters at 150 K,

show abstract

Particle Size Optimization of Thermochemical Salt Hydrates for High Energy Density Thermal Storage

Martin

Lilley

Prasher

et al. 2023

Energy & Environ Materials

View full text Add to dashboard Cite

Thermal energy storage (TES) solutions offer opportunities to reduce energy consumption, greenhouse gas emissions, and cost. Specifically, they can help reduce the peak load and address the intermittency of renewable energy sources by time shifting the load, which are critical toward zero energy buildings. Thermochemical materials (TCMs) as a class of TES undergo a solid–gas reversible chemical reaction with water vapor to store and release energy with high storage capacities (600 kWh m−3) and negligible self‐discharge that makes them uniquely suited as compact, stand‐alone units for daily or seasonal storage. However, TCMs suffer from instabilities at the material (salt particles) and reactor level (packed beds of salt), resulting in poor multi‐cycle efficiency and high‐levelized cost of storage. In this study, a model is developed to predict the pulverization limit or Rcrit of various salt hydrates during thermal cycling. This is critical as it provides design rules to make mechanically stable TCM composites as well as enables the use of more energy‐efficient manufacturing process (solid‐state mixing) to make the composites. The model is experimentally validated on multiple TCM salt hydrates with different water content, and effect of Rcrit on hydration and dehydration kinetics is also investigated.

show abstract

Structure, thermal expansion and incompressibility of MgSO₄·9H₂O, its relationship to meridianiite (MgSO₄·11H₂O) and possible natural occurrences

Cited by 22 publications

References 81 publications

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

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

Crystal structures of NiSO4·9H2O and NiSO4·8H2O: magnetic properties, stability with respect to morenosite (NiSO4·7H2O), the solid-solution series (MgxNi1−x)SO4·9H2O

Particle Size Optimization of Thermochemical Salt Hydrates for High Energy Density Thermal Storage

Contact Info

Product

Resources

About