Structural, thermal, and optical properties of Co2+ and Mg2+ doped K2Ni(SO4)2•6H2O single crystals

Filep, M.J.; Molnár, Krisztina; Sabov, M. Yu.; Csoma, Zoltán; Погодін, А.І.

doi:10.1016/j.optmat.2021.111753

Cited by 5 publications

(1 citation statement)

References 41 publications

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“…Depending on the constituents, these double salts can be synthesized in various compositions, imparting diverse and valuable properties [14,15]. Even with such variability in terms of chemical elements and concentrations, picromerites tend to crystallize in a monoclinic symmetry of space group P2 1 /a, with two formulas per unit cell (Z = 2) [16,17]. These types of double salts have a general chemical formula of M I 2 M II (XO 4 ) 2 (H 2 O) 6 , where M I is a monovalent cation (Cs + , K + , Rb + , Tl + , and NH 4 + ); site M II is occupied by a bivalent cation (Mg 2+ , V 2+ , Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , and Cd 2+ ); and X are elements in high oxidation states, such as Se and S [18,19].…”

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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

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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.

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