Journal of Solid State Chemistry最新文献

{"title":"Design, characterization, and insights theoretical on (NH4)2Fe0.11Ni0.89(SO4)2(H2O)6 crystal: A novel Tutton salt for UV-B optical filters and thermochemical heat storage batteries","authors":"João G. de Oliveira Neto ,&nbsp;Anna R.P. Valerio ,&nbsp;Luiz F.L. da Silva ,&nbsp;Luzeli M. da Silva ,&nbsp;Heloisa N. Bordallo ,&nbsp;Francisco F. de Sousa ,&nbsp;Adenilson O. dos Santos ,&nbsp;Rossano Lang","doi":"10.1016/j.jssc.2025.125291","DOIUrl":"10.1016/j.jssc.2025.125291","url":null,"abstract":"<div><div>This study presents a comprehensive analysis of the structural, geometric, morphological, electronic, thermal, and vibrational properties of a novel mixed Tutton salt (NH₄)₂Fe_0.11Ni_0.89(SO₄)₂(H₂O)₆. This compound marks the first Tutton-type crystal incorporating Fe²⁺ and Ni²⁺ cations at the divalent sites, offering unexplored possibilities. The Fe/Ni elemental ratio was determined by energy-dispersive X-ray spectroscopy. Structural and geometric parameters obtained from X-ray powder diffraction and Rietveld refinement reveal that the material crystallizes in a monoclinic symmetry within the <em>P</em>2₁/<em>a</em> space group, exhibiting structural isomorphism typical of Tutton salts. SEM images show that the crystal surface grows through the spreading of single layers or the lateral advancement of growth steps. First-principles calculations using density functional theory support the structural and geometric data, experimental Raman and FTIR spectra, and predict an electronic bandgap of approximately 4 eV, derived from the band structure and projected density of states. A complementary theoretical study using 3D Hirshfeld surfaces and 2D fingerprint mappings identifies the H⋯O/O⋯H intermolecular contacts as the primary interactions stabilizing the crystal. The unit cell features a low void percentage (7.42 %), implying high lattice energy between the molecular fragments [NH₄], [SO₄], and [Fe/Ni(H₂O)₆]. Thermally, the crystal remains stable between 300 and 360 K, with phase transformation occurring at higher temperatures, involving full dehydration and the formation of anhydrous salt, followed by a solid-solid phase transition (recrystallization) and material decomposition. A high energy storage density (2.11 GJ/m³) was calculated from dehydration reaction enthalpy. Based on these findings, the mixed crystal (NH₄)₂Fe_0.11Ni_0.89(SO₄)₂(H₂O)₆ is a promising candidate for UV-B optical filters and thermochemical heat storage applications. Overall, the results suggest that occupying the divalent sites of a Tutton structure with different cations allows for tuning electronic, optical, and thermochemical parameters, offering the potential for developing tailored materials.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"347 ","pages":"Article 125291"},"PeriodicalIF":3.2,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143576942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of mixed ligand MOF-BBZ and adsorption of U(VI) in seawater","authors":"Maomao Guo ,&nbsp;Wenhui Zhang ,&nbsp;Wenhua Pang ,&nbsp;Zherui Zhang ,&nbsp;Zhuangzhuang Xiong ,&nbsp;Qizi Wu ,&nbsp;Fuqiu Ma ,&nbsp;Guixiang Wang","doi":"10.1016/j.jssc.2025.125277","DOIUrl":"10.1016/j.jssc.2025.125277","url":null,"abstract":"<div><div>Efficient uranium extraction from seawater requires adsorbents with high capacity and selectivity. A zirconium-based metal-organic framework (MOF-BBZ) was synthesized via a one-pot method employing 1,3-benzenedicarboxylic acid (H₂BDC) and 1,3,5-benzenetricarboxylic acid (H₃BTC) as mixed ligands. Structural characterization by FT-IR, TGA, and XRD confirmed its robustness. At pH 10, MOF-BBZ achieved a maximum U(VI) adsorption capacity of 361.6 mg/g (C₀ = 50 mg/L,T = 298.15 K). The Freundlich isotherm and pseudo-second-order kinetics best described adsorption behavior, while thermodynamic analysis indicated spontaneity (ΔG = −4.812 kJ/mol) and endothermicity (ΔH = 19.055 kJ/mol). Crucially, MOF-BBZ maintained &gt;77.0 % U(VI) selectivity in seawater containing competing ions (e.g., Zn²⁺, Pb²⁺), demonstrating its practical potential for uranium recovery.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125277"},"PeriodicalIF":3.2,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Growth and characterization of CsCu2I3 single crystal for X-ray detection with a modified Bridgman method","authors":"Zhiyuan Jin,&nbsp;Chang Liu,&nbsp;Yuhang Du,&nbsp;Guohong Tang,&nbsp;Chi Wang,&nbsp;Wei Huang,&nbsp;Baojun Chen,&nbsp;Zhiyu He","doi":"10.1016/j.jssc.2025.125288","DOIUrl":"10.1016/j.jssc.2025.125288","url":null,"abstract":"<div><div>Lead-free copper halide CsCu₂I₃ crystal is a potential detector material for high-energy rays because of its wide band gap (3.54 eV), large relative molecular mass, strong absorption of high-energy rays, and low hygroscopicity in the air environment. In this study, a single crystal of CsCu₂I₃ with 27 mm in diameter and 55 mm in length, the largest reported size, was successfully grown using a modified Bridgman method. It has a high degree of transparency and the transmittance is more than 90 % in the range of 4∼22 μm. An Au/CsCu₂I₃ SC/Au detector was fabricated and tested, showing a resistivity of 1.08 × 10¹¹ Ω cm. The X-ray responsivity of CsCu₂I₃ single crystals was investigated using a corresponding high-energy ray detector. The device exhibited a fast response time (&lt;0.1 s), a high switching ratio (180), and a response sensitivity of 77.61 μC·Gy_air⁻¹·cm⁻¹ under an electric field strength of 10 V mm⁻¹. The successful growth of such a large CsCu₂I₃ single crystal demonstrates the potential for producing high-quality single crystals, which are essential for practical applications.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125288"},"PeriodicalIF":3.2,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Embedding gold nanoclusters in metal-organic frameworks as a dual-channel hydrogel optical sensor for hydrogen sulfide detection","authors":"Xiaoying Nie ,&nbsp;Xue Han ,&nbsp;Shandong Yu ,&nbsp;Wei Liu ,&nbsp;Yu Yang","doi":"10.1016/j.jssc.2025.125283","DOIUrl":"10.1016/j.jssc.2025.125283","url":null,"abstract":"<div><div>Simple, efficient, and real-time monitoring technologies for hydrogen sulfide (H₂S) are essential considering its significance role in environmental and physiological scenarios. However, on-site detection of H₂S is challenged by weak anti-interference capability, poor selectivity, and complex operation. Here, we introduce a dual-channel hydrogel sensor combining fluorescence and colorimetric channels, which is portable for H₂S detection. By adopting the \"bottle-around-ship\" strategy to incorporate gold nanoclusters (AuNCs) within metal-organic-frameworks (MOFs), the luminescence efficiency and stability of the sensor were enhanced, which can be ascribed to the spatial confinement effect. This composite material exhibits low detection limits (5.4 μM), rapid response (&lt;30 s), robust resistance to interference, and integration capabilities with smartphones. The independent fluorescence and colorimetric channels of the hydrogel sensor enable selective H₂S responses when exposed to UV and visible light. Additionally, by combining dual-mode responses with logic devices, this hydrogel platform enables fast and precise H₂S identification. This approach presents a promising pathway for advancing portable H₂S detection technologies.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125283"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical investigation on aging precipitation mechanisms and precipitation strengthening effect of Mg-Gd alloy","authors":"Xia Shao ,&nbsp;Zhida Tan ,&nbsp;Lei Xia ,&nbsp;Yanlin Guo ,&nbsp;Shaoxun Li ,&nbsp;Simiao Sha ,&nbsp;Jiancheng Li ,&nbsp;Qun Luo ,&nbsp;Wenxian Li ,&nbsp;Bin Liu ,&nbsp;Qian Li","doi":"10.1016/j.jssc.2025.125285","DOIUrl":"10.1016/j.jssc.2025.125285","url":null,"abstract":"<div><div>Magnesium gadolinium (Mg-Gd) alloys have received increasing attention as the lightest structural materials. Although a large number of experimental results have been reported, the aging precipitation mechanism of Mg-Gd alloys is still unclear. In this work, the elastic strain energy, formation energy, and interface energy of existed precipitates in Mg-Gd alloy is studied, and their underlying mechanism is analyzed. It is found that the habit planes of β′, β_F′ and β_T are the (100) plane (or the (11 <span><math><mover><mn>2</mn><mo>-</mo></mover></math></span> 0) plane in the hexagonal system), but β″ cannot form long-range ordered structures. The phase transition resistance of β_F′ is greater than that of β′, causing β_F′ to precipitate after β′, while the negative interface energy and larger strain energy lead to the precipitation of β_T after β′. Moreover, the influence of the size and volume fraction of precipitates on the strengthening effect caused by precipitates is also calculated. The strengthening effect of β′ is predicted to be the best among the four coherent precipitates. These findings offer guidelines for the design of high-performance Mg-Gd alloys.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125285"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Acceleration of the pyrolysis of magnesium chloride hexahydrate by graphene","authors":"Kexin Li ,&nbsp;Huifang Zhang ,&nbsp;Mingzhe Dong ,&nbsp;Zhongmei Song ,&nbsp;Mingzhen Li ,&nbsp;Chunyan Wang ,&nbsp;Haining Liu ,&nbsp;Xiushen Ye ,&nbsp;Guosheng Shi ,&nbsp;Zhijian Wu","doi":"10.1016/j.jssc.2025.125287","DOIUrl":"10.1016/j.jssc.2025.125287","url":null,"abstract":"<div><div>Anhydrous magnesium chloride is a conventional raw material for the electrolytic production of magnesium metal. Its preparation contributes about 50 % of the overall cost of the electrolytic production of magnesium metal. The search for a new process for the preparation of anhydrous magnesium chloride at a low cost has attracted much attention. In this study, the effects of graphene on the pyrolysis of MgCl₂⋅6H₂O were investigated by comparing the thermal decomposition processes of MgCl₂·6H₂O and MgCl₂·6H₂O-graphene, using TG, DTG, DSC, XRD, FTIR techniques and theoretical calculations. It was found that the addition of graphene can reduce the energy barrier for the pyrolysis of MgCl₂⋅6H₂O, accelerate the pyrolysis reactions, reduce the reaction temperature and energy consumption. The cation-π interactions between graphene and Mg²⁺, and the good thermal conductivity of graphene accelerate the thermal decomposition. The results obtained would be helpful for understanding the decomposition processes and mechanisms of MgCl₂·6H₂O under the assistance of graphene, and for exploring new techniques for MgCl₂·6H₂O dehydration.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125287"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143480024","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Encapsulating tin disulfide nanoparticles in carbon nanofibers for durable sodium storage","authors":"Ying Zhu ,&nbsp;Zhao Li ,&nbsp;Jingjing Wang ,&nbsp;Zhaozhao Zhu ,&nbsp;Rui Wu ,&nbsp;Xiaobin Niu ,&nbsp;Jinxia Jiang ,&nbsp;Hanchao Li ,&nbsp;Jun Song Chen","doi":"10.1016/j.jssc.2025.125279","DOIUrl":"10.1016/j.jssc.2025.125279","url":null,"abstract":"<div><div>Due to its unique layered structure and high theoretical capacity, tin disulfide (SnS₂) is regarded as a promising anode material for sodium-ion batteries. However, its practical application has been hindered by relatively poor conductivity and severe volumetric changes during cycling. Herein, carbon nanofiber encapsulated SnS₂ nanoparticles, SnS₂@CNF, has been synthesized via a gaseous sulfidation process from a Sn-based metal-organic compound (Sn-MOC)@PAN electrospun precursor. Benefiting from precise control of the SnS₂ particle size, sodium-ion transport has been facilitated with superior sodium storage performance. The SnS₂@CNF anode exhibits long-term cycling stability (457 mAh g⁻¹ after 1500 cycles at 5 A g⁻¹) and high reversible capacity (661 mAh g⁻¹ after 100 cycles at 0.5 A g⁻¹). When paired with the Na₃V₂(PO₄)₃ cathode, the SnS₂@CNF//NVP presented an energy density of 161 Wh kg⁻¹, indicating its significant potential for practical applications.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125279"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143480212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chemical clipping-driven electronic structure modulation in bimetallic Fe/Ni-MOFs for enhanced oxygen evolution reaction","authors":"Yuan Tian,&nbsp;Yong-Qiang Chen,&nbsp;Guo-Li Yang,&nbsp;Zhao-Hui Guo,&nbsp;Kai Li,&nbsp;Hai-Peng Wu","doi":"10.1016/j.jssc.2025.125286","DOIUrl":"10.1016/j.jssc.2025.125286","url":null,"abstract":"<div><div>Bond breaking has become an innovative approach for post-synthetic modification of pore structures in metal–organic frameworks, enabling the creation of pore environments that cannot be achieved through conventional methods. Herein, a series of hierarchical porous bimetallic MOF-based electrocatalysts were prepared through an advanced chemical clipping technique, involving the introduction of Fe and selective removal of Ni centers to tailor the porosity of the Ni-BTC frameworks (HP-Ni_x/Fe_100-x-BTC, BTC = 1,3,5-trimesic acid). By controlling the concentration of 2-methylimidazole, the crystallographic morphology of HP-Fe₅₀/Ni₅₀-BTC we precisely regulated, enabling the formation of complex polyhedral structures such as octahedra, truncated tetrahedra and regular tetrahedra. The electrocatalytic oxygen evolution efficiency was significantly increased and the current density was enhanced through structure modulation. The optimized HP-Fe₅₀/Ni₅₀-BTC-1 constructs achieved substantially lower OER overpotentials reached as low as 258 mV and Tafel slopes of 48.79 mV dec⁻¹. Additionally, these materials demonstrated robust stability, maintaining performance over 35 h under operational conditions. Furthermore, density functional theory (DFT) calculations reveal that the modulated d-band center of HP-Fe₅₀/Ni₅₀-BTC-1 directs the flow of electrons, resulting in the enhancement the rate-determining step, and improves the adsorption capacity for intermediates during the oxygen evolution reaction (OER). These findings underscore the transformative potential of precise molecular engineering in metal-organic frameworks, advancing the paradigm of catalyst design by enabling microstructural control to optimize electrochemical properties.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125286"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of nonstoichiometry on the Hall effect, Nernst‒Ettingshausen effect, and electrosound in (MnSe)1‒х(Tm0.76Se)х manganese selenides","authors":"S.S. Aplesnin ,&nbsp;A.M. Kharkov ,&nbsp;M.N. Sitnikov ,&nbsp;N.A. Cheremnykh ,&nbsp;O.S. Nikitinskiy ,&nbsp;O.B. Romanova ,&nbsp;A.V. Shabanov","doi":"10.1016/j.jssc.2025.125284","DOIUrl":"10.1016/j.jssc.2025.125284","url":null,"abstract":"<div><div>―In nonstoichiometric (MnSe)_1‒х(Tm_0.76Se)_х manganese selenide, the temperature and concentration regions with the same sign of carriers determined from the Hall constant and thermoelectric power have been found. The correlation of the temperature dependences of the thermopower and electrosound has been explained within the polaron model. A change in the sign of the longitudinal and transverse Nernst‒Ettingshausen coefficients upon variation in temperature and concentration has been detected. The agree of the temperature dependences of the Nernst‒Ettingshausen coefficients with a change in the electrosound in a magnetic field has been established. The maxima of the thermopower and Nernst‒Ettingshausen coefficients versus temperature have been explained within the model of coupled electron‒hole pairs with dissociation of the pairs and pinning of coupled polarons.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125284"},"PeriodicalIF":3.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Luminescence properties and mechanisms of Ca10(PO4)6F2:Er3+ as a green phosphor for white LEDs","authors":"Shao-rong Bie ,&nbsp;Ding-shun She ,&nbsp;Wen Yue","doi":"10.1016/j.jssc.2025.125281","DOIUrl":"10.1016/j.jssc.2025.125281","url":null,"abstract":"<div><div>A series of Ca₁₀(PO₄)₆F₂:Er³⁺ phosphors doped with varying concentrations of Er³⁺ concentrations (2–14 mol.%) have been synthesized via a hydrothermal method to investigate their optical spectroscopy and temperature-sensing properties. Rietveld refinements of the XRD data reveal that Er³⁺ ions preferentially occupy Ca2 sites rather than Ca1 sites to reduce electrostatic repulsion between cations within the fluorapatite lattice. Morphological characterization using SEM, TEM, and EDS confirms that the synthesized phosphors exhibit a rod-like morphology with dimensions of approximately 2.5 μm in length and 1 μm in diameter, along with an excellent single-crystal structure and uniform elemental distribution. Under 378 nm excitation, the phosphors exhibit prominent green emission peaks corresponding to the ²H_11/2 → ⁴I_15/2 and ⁴S_3/2 → ⁴I_15/2 transitions of Er³⁺ ions. The optimal dopant concentration is determined to be 10 mol.%, with a calculated critical distance of 9.98 Å, indicating that electric quadrupole–quadrupole interactions dominate the concentration quenching mechanism. The luminescence lifetime of the optimized phosphor has been measured as 0.604 ms. Additionally, the chromaticity coordinates (0.3127, 0.6723) and high color purity (98.06 %) highlight the potential applicability of this phosphor in white light-emitting diodes (LEDs) and other optoelectronic devices.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"346 ","pages":"Article 125281"},"PeriodicalIF":3.2,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}