Influence of Vo(II) doping on the thermal and optical properties of magnesium rubidium sulfate hexahydrate crystals

Parthiban, S.; Anandalakshmi, H.; Senthilkumar, S.; Karthikeyan, Vaithinathan; Mojumdar, S. C.

doi:10.1007/s10973-012-2388-1

Cited by 9 publications

(2 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The crystal packing of Tutton salts is formed from three molecular moieties, M I+ , [M II (H 2 O) 6 ] 2+ , and [XO 4 ] 2− , where the octahedral aqua-complexes form hydrogen bonds with [XO 4 ] 2− -tetrahedrons and weak interactions with M I+ [23]. However, these interactions can be distorted by the presence of internal agents, such as impurities, dopants, and the partial occupancy of two or more ions in a single type of site of the host matrix [24][25][26]. The simultaneous introduction of species with different concentrations in the same lattice environment yields a subclass of these double salts, called mixed crystals, in which new properties can be achieved or tuned by the combination of characteristics of the individual moieties [27].…”

Section: Introductionmentioning

confidence: 99%

Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study

de Oliveira Neto,

Viana,

Lima

et al. 2023

Molecules

View full text Add to dashboard Cite

In this paper, novel mixed Tutton salts with the chemical formulas K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 were synthesized and studied as compounds for thermochemical heat storage potential. The crystallographic structures of single crystals were determined by X-ray diffraction. Additionally, a comprehensive computational study, based on density functional theory (DFT) calculations and Hirshfeld surface analysis, was performed to calculate structural, electronic, and thermodynamic properties of the coordination complexes [MII(H2O)6]2+ (MII = Mn, Ni, and Cu), as well as to investigate intermolecular interactions and voids in the framework. The axial compressions relative to octahedral coordination geometry observed in the crystal structures were correlated and elucidated using DFT investigations regarding Jahn–Teller effects arising from complexes with different spin multiplicities. The spatial distributions of the frontier molecular orbital and spin densities, as well as energy gaps, provided further insights into the stability of these complexes. Thermogravimetry, differential thermal analysis, and differential scanning calorimetry techniques were also applied to identify the thermal stability and physicochemical properties of the mixed crystals. Values of dehydration enthalpy and storage energy density per volume were also estimated. The two mixed sulfate hydrates reported here have low dehydration temperatures and high energy densities. Both have promising thermal properties for residential heat storage systems, superior to the Tutton salts previously reported.

show abstract

Section: Introductionmentioning

confidence: 99%

Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study

de Oliveira Neto,

Viana,

Lima

et al. 2023

Molecules

View full text Add to dashboard Cite

show abstract

“…Besides the Tutton salts formed from individual compounds in the dication site, there are also mixed Tutton salts that crystallize with two hetero-metallic dications in the M* site of the crystal. The latter may exhibit unique properties due to the combination of characteristics of the precursor compounds [22,23].…”

Section: Introductionmentioning

confidence: 99%

Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1–xZnx(SO4)2(H2O)6 Tutton salt

et al. 2022

View full text Add to dashboard Cite

Tutton salts have been extensively explored in recent decades due to their attractive physical and chemical properties, which make them potential candidates for thermochemical heat storage systems and optical technologies. In this paper, a series of new mixed Tutton salts with the chemical formula (NH4)2Mn1–xZnx(SO4)2(H2O)6 is reported. Crystals are successfully grown by the solvent slow evaporation method and characterized by powder X-ray diffraction (PXRD) with Rietveld refinement. In particular, the crystal structure of the mixed (NH4)2Mn0.5Zn0.5(SO4)2(H2O)6 crystal is solved through PRXD data using the DICVOL06 algorithm for diffraction pattern indexing and the Le Bail method for lattice parameter and spatial group determination. The structure is refined using the Rietveld method implemented in TOPAS® and reported in the Cambridge Structural Database file number 2104098. Moreover, a computational study using Hirshfeld surface and crystal void analyses is conducted to identify and quantify the intermolecular interactions in the crystal structure as well as to determine the amount of free space in the unit cell. Furthermore, 2D-fingerprint plots are generated to evaluate the main intermolecular contacts that stabilize the crystal lattice. Density functional theory is employed to calculate the structural, thermodynamic, and electronic properties of the coordination [Zn(H2O)6]2+ and [Mn(H2O)6]2+ complexes present in the salts. Molecular orbitals, bond lengths, and the Jahn–Teller effect are also discussed. The findings suggest that in Mn-Zn salts several properties dependent on the electronic structure can be tuned up by modifying the chemical composition.

show abstract

Mixed tutton salts K2Mn0.15Co0.85(SO4)2(H2O)6 and K2Mn0.16Zn0.84(SO4)2(H2O)6 for applications in thermochemical devices: experimental physicochemical properties combined with first-principles calculations

de Oliveira Neto,

da Silva,

Alves

et al. 2024

J Mater Sci

View full text Add to dashboard Cite

Influence of Vo(II) doping on the thermal and optical properties of magnesium rubidium sulfate hexahydrate crystals

Cited by 9 publications

References 27 publications

Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study

Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study

Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1–xZnx(SO4)2(H2O)6 Tutton salt

Mixed tutton salts K2Mn0.15Co0.85(SO4)2(H2O)6 and K2Mn0.16Zn0.84(SO4)2(H2O)6 for applications in thermochemical devices: experimental physicochemical properties combined with first-principles calculations

Contact Info

Product

Resources

About