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
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OpenAlex topics: Crystal Structures and Properties · Chemical and Physical Properties in Aqueous Solutions · Thermal Expansion and Ionic Conductivity
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1. Donkers PAJ, Sögütoglu LC, Huinink HP, Fischer HR, Adan OCG (2017) A review of salt hydrates for seasonal heat storage in domestic applications. Appl Energy 199:45–68. https://doi.org/10.1016/j.apenergy.2017.04.08010.1016/j.apenergy.2017.04.080 ↗
2. Fleck M, Kolitsch U, Hertweck B, Giester G, Wildner M, Prem M, Wohlschläger A (2002) Crystal structures of the double salt dihydrates K2Cd (SeO4)2 · 2 H2O, K2Mn(SO4)2 · 2 H2O, (NH4)2Cu(SeO4)2 · 2 H2O and KFeH(SO4)2 · 2 H2O. Zeitschrift Fur Krist 217:242–248. https://doi.org/10.1524/zkri.217.6.242.2281210.1524/zkri.217.6.242.22812 ↗
3. Kooijman W, Kok DJ, Blijlevens MAR, Meekes H, Vlieg E (2022) Screening double salt sulfate hydrates for application in thermochemical heat storage. J Energy Storage 55:105459. https://doi.org/10.1016/j.est.2022.10545910.1016/j.est.2022.105459 ↗
4. Ait Ousaleh H, Sair S, Zaki A, Faik A, Mirena Igartua J, El Bouari A (2020) Double hydrates salt as sustainable thermochemical energy storage materials: Evaluation of dehydration behavior and structural phase transition reversibility. Sol Energy 201:846–856. https://doi.org/10.1016/j.solener.2020.03.06710.1016/j.solener.2020.03.067 ↗
5. Ait Ousaleh H, Sair S, Zaki A, Younes A, Faik A, El Bouari A (2020) Advanced experimental investigation of double hydrated salts and their composite for improved cycling stability and metal compatibility for long-term heat storage technologies. Renew Energy 162:447–457. https://doi.org/10.1016/j.renene.2020.08.08510.1016/j.renene.2020.08.085 ↗
6. Parthiban S, Anandalakshmi H, Senthilkumar S, Karthikeyan V, Mojumdar SC (2012) Influence of Vo(II) doping on the thermal and optical properties of magnesium rubidium sulfate hexahydrate crystals. J Therm Anal Calorim 108:881–885. https://doi.org/10.1007/s10973-012-2388-110.1007/s10973-012-2388-1 ↗
7. Smith J, Weinberger P, Werner A (2024) Dehydration performance of a novel solid solution library of mixed Tutton salts as thermochemical heat storage materials. J Energy Storage 78:110003. https://doi.org/10.1016/j.est.2023.11000310.1016/j.est.2023.110003 ↗
8. Georgiev M, Marinova D, Stoilova D (2010) Vibrational behavior of matrix-isolated ions in Tutton compounds. III: Infrared spectroscopic study of NH4+ and SO42- ions included in cobalt sulfates and selenates. Vib Spectrosc 53:233–238. https://doi.org/10.1016/j.vibspec.2010.03.01410.1016/j.vibspec.2010.03.014 ↗
9. Lim AR (2012) Thermodynamic properties and phase transitions of Tutton salt (NH 4) 2Co(SO4) 2 6H2O crystals. J Therm Anal Calorim 109:1619–1623. https://doi.org/10.1007/s10973-011-1849-210.1007/s10973-011-1849-2 ↗
10. Marinova D, Georgiev M, Stoilova D (2009) Vibrational behavior of matrix-isolated ions in Tutton compounds. I. Infrared spectroscopic study of NH4+ and SO42- ions included in magnesium sulfates and selenates. J Mol Struct 929:67–72. https://doi.org/10.1016/j.molstruc.2009.04.00410.1016/j.molstruc.2009.04.004 ↗
11. Lim AR, Kim SH (2016) Structural and thermodynamic properties of Tutton salt K2Zn(SO4)2·6H2O. J Therm Anal Calorim 123:371–376. https://doi.org/10.1007/s10973-015-4865-910.1007/s10973-015-4865-9 ↗
12. Morales AC, Cooper ND, Reisner BA, DeVore TC (2018) Variable temperature PXRD investigation of the phase changes during the dehydration of potassium Tutton salts. J Therm Anal Calorim 132:1523–1534. https://doi.org/10.1007/s10973-018-7107-010.1007/s10973-018-7107-0 ↗
13. Ganesh G, Ramadoss A, Kannan PS, Subbiahpandi A (2013) Crystal growth, structural, thermal, and dielectric characterization of Tutton salt (NH4)2Fe(SO4)2·6H 2O crystals. J Therm Anal Calorim 112:547–554. https://doi.org/10.1007/s10973-012-2577-y10.1007/s10973-012-2577-y ↗
14. Souamti A, Martín IR, Zayani L, Lozano-Gorrín AD, D. Ben Hassen Chehimi, (2017) Luminescence properties of Pr3+ ion doped Mg-picromerite Tutton salt. J Lumin 188:148–153. https://doi.org/10.1016/j.jlumin.2017.04.02210.1016/j.jlumin.2017.04.022 ↗
15. Ran Lim A, Lee JH (2010) 23Na and 87Rb relaxation study of the structural phase transitions in the Tutton salts Na2Zn(SO4)2·6H2O and Rb2Zn(SO4)2·6H2O single crystals. Phys. Status Solidi Basic Res. 247:1242–1246. https://doi.org/10.1002/pssb.20094546410.1002/pssb.200945464 ↗
16. Silver BL, Getz D (1974) ESR of Cu2+(H2O)6. II. A quantitative study of the dynamic Jahn-Teller effect in copper-doped zinc Tutton’s salt. J Chem Phys 61:638–650. https://doi.org/10.1063/1.168194010.1063/1.1681940 ↗
17. Augustyniak MA, Usachev AE (1999) The host lattice influence on the Jahn-Teller effect of the Cu(H2O)62+ complex studied by EPR in K2Zn(SO4)2 · 6H2O and (NH4)2Zn(SO4)2 · 6H2O Tutton salt crystals. J Phys Condens Matter 11:4391–4400. https://doi.org/10.1088/0953-8984/11/22/31010.1088/0953-8984/11/22/310 ↗
18. Vasilyeva NA, Baskakova SS, Lyasnikova MS, Manomenova VL, Rudneva EB, Voloshin AE (2019) Growth and study of properties of mixed crystals (NH4)2NixCo1 –x(SO4)2 · 6H2O. Crystallogr Reports 64:141–145. https://doi.org/10.1134/S106377451901030910.1134/S1063774519010309 ↗
19. De Oliveira M, Ghosh S, Pacheco TS, Perpétuo GJ, Franco CJ (2017) Growth and structural analysis of ammonium nickel cobalt sulfate hexahydrate crystals. Mater Res Express 4:105036. https://doi.org/10.1088/2053-1591/aa919410.1088/2053-1591/aa9194 ↗
20. Sambasiva Rao P (1996) Single-crystal EPR study of Fe(III)-doped magnesium potassium Tutton’s salt part 3, Spectrochim. Acta - Part A Mol. Spectrosc. 52:1127–1134. https://doi.org/10.1016/0584-8539(95)01637-610.1016/0584-8539(95)01637-6 ↗
21. Pacheco TS, Ludwig ZMC, Sant’Anna PerpétuoFrancoPaivaGhosh DRGJCJECS (2020) Growth and vibrational spectroscopy of K2LiyNixCo1-xSO42.6H2O (y=0.1;0.2;0.3;0.4) crystals. Vib Spectrosc 109:1–18. https://doi.org/10.1016/j.vibspec.2020.10309310.1016/j.vibspec.2020.103093 ↗
22. Vasil’evaSorokinaAntipinVerin,Voloshin NANIAMIAAE (2015) Transformation of the structure in a series of mixed K2NixCo1–x(SO4)2 · 6H2O single crystals. JETP Lett 102:448–451. https://doi.org/10.1134/S002136401519016910.1134/S0021364015190169 ↗
23. Ghosh S, Oliveira M, Pacheco TS, Perpétuo GJ, Franco CJ (2018) Growth and characterization of ammonium nickel-cobalt sulfate Tutton’s salt for UV light applications. J Cryst Growth 487:104–115. https://doi.org/10.1016/j.jcrysgro.2018.02.02710.1016/j.jcrysgro.2018.02.027 ↗
24. Ramasamy G, Bhagavannarayana G, Madhurambal G, Meenakshisundaram S (2012) Crystal growth, structure, crystalline perfection and characterization of zinc magnesium ammonium sulfate hexahydrate mixed crystals Zn xMg (1–x)(NH4) 2(SO4) 2 6H 2O. J Cryst Growth 352:137–142. https://doi.org/10.1016/j.jcrysgro.2012.02.02810.1016/j.jcrysgro.2012.02.028 ↗
25. Morales A, Cooper N, Reisner BA, DeVore TC (2022) Enthalpies of formation and standard entropies for some potassium Tutton salts. Chem Thermodyn Therm Anal 8:100085. https://doi.org/10.1016/j.ctta.2022.10008510.1016/j.ctta.2022.100085 ↗
26. De Oliveira G, Viana JR, Lima ADSG, Lopes JBO, Ayala AP, Lage MR, Stoyanov SR, Santos AO (2023) Assessing the Novel Mixed Tutton Salts for Thermochemical Heat Storage Applications : An Experimental – Theoretical Study. Molecules 97:1–19. https://doi.org/10.3390/molecules2824805810.3390/molecules28248058 ↗
27. W.M. Haynes, CRC Handbook of Chemistry and Physics, National I, 2016. http://hbcponline.com.ezproxy.lib.vt.edu/faces/documents/04_02/04_02_0001.xhtml
28. Oliveira Neto JG, Lang R, Rodrigues JAO, Gutiérrez CEO, Murillo MAR, Sousa FF, Silva Filho JG, Santos AO (2022) Kröhnkite-type K2Mn(SO4)2(H2O)2 double salt: synthesis, structure, and properties. J Mater Sci 57:8195–8210. https://doi.org/10.1007/s10853-022-07188-710.1007/s10853-022-07188-7 ↗
29. Bruker AXS Inc. APEX4 Data Collection software (Version 2021.4-0), (2021) Madison, Wisconsin, USA.
30. SAINT Data Reduction Software (Version 8.36)., (2019) Bruker AXS Inc.
31. Krause L, Herbst-Irmer R, Sheldrick GM, Stalke D (2015) Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination. J Appl Crystallogr 48:3–10. https://doi.org/10.1107/S160057671402298510.1107/S1600576714022985 ↗
32. Dolomanov OV, Bourhis LJ, Gildea RJ, Howard JAK, Puschmann H (2009) OLEX2: A complete structure solution, refinement and analysis program. J Appl Crystallogr 42:339–341. https://doi.org/10.1107/S002188980804272610.1107/S0021889808042726 ↗
33. MacRae CF, Sovago I, Cottrell SJ, Galek PTA, McCabe P, Pidcock E, Platings M, Shields GP, Stevens JS, Towler M, Wood PA (2020) Mercury 4.0: From visualization to analysis, design and prediction. J Appl Crystallogr 53:226–235. https://doi.org/10.1107/S160057671901409210.1107/S1600576719014092 ↗
34. M.A.S. M.J. Turner, J.J. McKinnon, S.K. Wolff, D.J. Gromwood, P.R. Spackman, D. Jay- alitaka, (2017) Crystal Explorer 17.5, Univ. West. Aus- Tralia, Perth, WA, Aust. http://hirshfeldsurface.net/
35. Tan SL, Jotani MM, Tiekink ERT (2019) Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing. Acta Crystallogr Sect E Crystallogr Commun 75:308–318. https://doi.org/10.1107/S205698901900112910.1107/S2056989019001129 ↗
36. Li S, Bu R, Gou RJ, Zhang C (2021) Hirshfeld Surface Method and Its Application in Energetic Crystals. Cryst Growth Des 21:6619–6634. https://doi.org/10.1021/acs.cgd.1c0096110.1021/acs.cgd.1c00961 ↗
37. Turner MJ, McKinnon JJ, Jayatilaka D, Spackman MA (2011) Visualisation and characterisation of voids in crystalline materials. CrystEngComm 13:1804–1813. https://doi.org/10.1039/c0ce00683a10.1039/c0ce00683a ↗
38. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MIJ, Refson K, Payne MC (2005) First principles methods using CASTEP. Zeitschrift Fur Krist 220:567–570. https://doi.org/10.1524/zkri.220.5.567.6507510.1524/zkri.220.5.567.65075 ↗
39. Hamann DR, Schlüter M, Chiang C (1979) Norm-Conserving Pseudopotentials. Phys Rev Lett 43:1494–1497. https://doi.org/10.1103/PhysRevLett.43.149410.1103/PhysRevLett.43.1494 ↗
40. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
41. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–5192. https://doi.org/10.1103/PhysRevB.13.518810.1103/PhysRevB.13.5188 ↗
42. Anisimov VI, Zaanen J, Andersen OK (1991) Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys Rev B 44:943–954. https://doi.org/10.1103/PhysRevB.44.94310.1103/PhysRevB.44.943 ↗
43. Anisimov VI, Aryasetiawan F, Lichtenstein AI (1997) First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA + U method. J Phys Condens Matter 9:767–808. https://doi.org/10.1088/0953-8984/9/4/00210.1088/0953-8984/9/4/002 ↗
44. Pfrommer BG, Cote M, Louie SG, Cohen ML (1997) Relaxation of Crystals with the Quasi-Newton Method. J Comput Phys 131:233–240. https://doi.org/10.1006/jcph.1996.561210.1006/jcph.1996.5612 ↗
45. Porezag D, Pederson MR (1996) Infrared intensities and Raman-scattering activities within density-functional theory, Phys. Rev. B - Condens. Matter Mater. Phys. 54:7830–7836. https://doi.org/10.1103/PhysRevB.54.783010.1103/PhysRevB.54.7830 ↗
46. Lide, D.R. Baysinger, G. Berger, L.I. Goldberg, R.N. Kehiaian, H. V. Kuchitsu, K. Roseblatt, G. Roth, Zwillinger, D.L. 2005 CRC Handbook of Chemistry and Physics, 91th Edition
47. Dobe C, Strässle T, Juranyi F, Tregenna-Piggott PLW (2006) Pressure-induced switch of the direction of the unique Jahn-Teller axis of the chromium(II) hexaqua cation in the deuterated ammonium chromium tutton salt. Inorg Chem 45:5066–5072. https://doi.org/10.1021/ic060187g10.1021/ic060187g ↗
48. Neto JGO, Viana JR, Lopes JBO, Lima ADSG, Sousa ML, Lage MR, Stoyanov SR, Lang R, Santos AO (2022) Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1–xZnx(SO4)2(H2O)6 Tutton salt. J Mol Model 28:1–14. https://doi.org/10.1007/s00894-022-05323-410.1007/s00894-022-05323-4 ↗
49. Cardoso LMB, de Oliveira Neto JG, Saraiva GD, Leite FF, Ayala AP, dos Santos AO, de Sousa FF (2023) New polymorphic phase of arachidic acid crystal: structure, intermolecular interactions, low-temperature stability and Raman spectroscopy combined with DFT calculations. RSC Adv 13:34032–34044. https://doi.org/10.1039/d3ra05388a10.1039/d3ra05388a ↗
50. de Oliveira Neto JG, Viana JR, Butarelli ALA, dos Santos APA, Lage MR, dos Santos AO (2023) Synthesis, physicochemical properties, and antitumor cytotoxic activity of the Mg(II) coordination complex containing 1,10-phenanthroline and sulfate ligands. Inorganica Chim. Acta. 556:121658. https://doi.org/10.1016/j.ica.2023.12165810.1016/j.ica.2023.121658 ↗
51. De Oliveira G, Carvalho JDO, Marques JV, Façanha PF, Adenilson O, Lang R (2024) Tutton K2Zn(SO4)2(H2O)6 salt : Structural-vibrational properties as a function of temperature and ab initio calculations, Spectrochim. Acta - Part A Mol Spectrosc 306:123611. https://doi.org/10.1016/j.saa.2023.12361110.1016/j.saa.2023.123611 ↗
52. Pacheco TS, Ludwig ZMC, Ghosh S, Oliveira VH, Sant’Anna DR, Costa CB, Lopes R, Oliveira SO, Saintpierre TD, Sousa RA, Paiva EC (2019) Growth, characterization and vibrational spectroscopy of (NH4)2NixMn(1-x)(SO4)2.6H2O:Nd crystals. Mater Res Express 6:096302. https://doi.org/10.1088/2053-1591/ab2bbd10.1016/j.saa.2023.123611 ↗
53. Pacheco TS, Ludwig ZMC, Ullah S, de Mendonça JPA, Sato F, de Souza RL, Paiva EC, Martins MD, Marques FC, Andrade GFS, Ghosh S (2021) Magnetic characterization, electronic structure and vibrational properties of (NH4)2 M(SO4)2·6H2O (M=Mn, Ni) crystals. Solid State Commun 334:114384. https://doi.org/10.1016/j.ssc.2021.11438410.1016/j.ssc.2021.114384 ↗
54. Ghosh S, Ullah S, de Mendonça JPA, Moura LG, Menezes MG, Flôres LS, Pacheco TS, de Oliveira LFC, Sato F, Ferreira SO (2019) Electronic properties and vibrational spectra of (NH4) 2 M″(SO4) 2 ·6H2 O (M = Ni, Cu) Tutton’s salt: DFT and experimental study, Spectrochim. Acta - Part A Mol. Biomol Spectrosc 218:281–292. https://doi.org/10.1016/j.saa.2019.04.02310.1016/j.saa.2019.04.023 ↗
55. Rousseau DL, Bauman RP, Porto SPS (1981) Normal mode determination in crystals. J Raman Spectrosc 10:253–290. https://doi.org/10.1002/jrs.125010015210.1002/jrs.1250100152 ↗
56. Barashkov MV, Komyak AI, shashkov SN (2000) Vibrational spectra and crystal lattice dynamics of hexahydrates of zinc potassium and ammonium sulfates. J Appl Spectrosc 67:162–168. https://doi.org/10.1007/BF0268183810.1007/BF02681838 ↗
57. Manonmoni JV, Ramasamy G, Meenakshisundaram SP, Amutha M, Mojumdar SC (2015) Crystal growth and characterization of mixed crystal potassium zinc vanadium sulphate. J Therm Anal Calorim 119:969–974. https://doi.org/10.1007/s10973-014-4110-y10.1007/s10973-014-4110-y ↗
58. Abu El-Fadl A, Maini L, Tatarchuk T, Yaremiy I, Nashaat AM (2019) Crystal growth and spectroscopic studies of new ammonium potassium zinc sulfate hexahydrate single crystal. Vib Spectrosc 104:102942. https://doi.org/10.1016/j.vibspec.2019.10294210.1016/j.vibspec.2019.102942 ↗
59. Marzougui H, Attia-Essaies S, Ben Hassen-Chehimi D (2016) Synthesis, thermal, XRD and spectroscopic studies characterization of Tutton salt K2M (SO4)2·6H2O (M = Mg, Ni). J Mol Struct 1120:234–238. https://doi.org/10.1016/j.molstruc.2016.05.04010.1016/j.molstruc.2016.05.040 ↗