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An iron-based metal-organic framework with strong water stability and effective adsorption of methylene blue from wastewater
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2025-01-02 DOI: 10.1016/j.jssc.2024.125174
Wei Guo , Shixiong Li
{"title":"An iron-based metal-organic framework with strong water stability and effective adsorption of methylene blue from wastewater","authors":"Wei Guo ,&nbsp;Shixiong Li","doi":"10.1016/j.jssc.2024.125174","DOIUrl":"10.1016/j.jssc.2024.125174","url":null,"abstract":"<div><div>The stability of iron-based metal-organic frameworks (MOFs) in water affects their performance in adsorbing pollutants from wastewater. In this paper, an ionic iron-based metal-organic framework {[NH<sub>2</sub>(CH<sub>3</sub>)<sub>2</sub>][Fe<sub>6</sub>(O)<sub>2</sub>(HCOO)(CO<sub>3</sub>)(L)<sub>6</sub>(H<sub>2</sub>O)<sub>2</sub>]·17(H<sub>2</sub>O)·13(DMF)}<sub>n</sub> (<strong>Fe</strong><sub><strong>6</strong></sub><strong>-MOF</strong>) and its nano adsorbents (<strong>Fe</strong><sub><strong>6</strong></sub><strong>-MOF-N</strong>) are synthesized by FeSO<sub>4</sub>·7H<sub>2</sub>O and 4,4′-biphenyldicarboxylic acid (H<sub>2</sub>L) as raw materials. X-ray single crystal diffraction shows that L<sup>2−</sup> and HCOO<sup>−</sup> in <strong>Fe</strong><sub><strong>6</strong></sub><strong>-MOF</strong> take the form of <em>μ</em><sub><em>4</em></sub>-η<sup>1</sup>:η<sup>1</sup>:η<sup>1</sup>:η<sup>1</sup> and <em>μ</em><sub><em>2</em></sub>-η<sup>1</sup>:η<sup>1</sup> to bridge adjacent iron ions to form a three-dimensional structure with pores (18.96 × 19.89 Å), respectively. The particles of <strong>Fe</strong><sub><strong>6</strong></sub><strong>-MOF-N</strong> are approximately 200 nm and they have broad pH (3.00–9.00) stability. The maximum equilibrium adsorption capacity of <strong>Fe</strong><sub><strong>6</strong></sub><strong>-MOF-N</strong> adsorbs methylene blue (MB) in wastewater under optimal conditions (pH = 6.00, T = 25 °C) is 162.46 mg/g, which is larger than most MOF adsorbents. This may be because <strong>Fe</strong><sub><strong>6</strong></sub><strong>-MOF-N</strong> can adsorbs MB through strong electrostatic attraction and hydrogen bonds. Adsorption thermodynamic shows <strong>Fe</strong><sub><strong>6</strong></sub><strong>-MOF-N</strong> adsorbs MB conforms to the pseudo-first-order adsorption kinetic equation. Moreover, adsorption kinetic also shows that <strong>Fe</strong><sub><strong>6</strong></sub><strong>-MOF-N</strong> adsorbs MB at 25–45 °C is the process of decreasing Gibbs free energy (△G &lt; 0) and enthalpy change (△H &lt; 0). This study provides an example for the synthesis of iron-based MOFs with good thermal stability, water stability, and effectively adsorbs MB.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125174"},"PeriodicalIF":3.2,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142679","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}
引用次数: 0
New intergrowth compounds in the La–Co–Al system, La3Co5Al2, La6Co7Al7, and La4Co9.6Al3.4: Crystal structures, bonding, and magnetism
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.jssc.2024.125177
Ilja V. Chernyshev , Anna I. Tursina , Sergey N. Nesterenko , André M. Strydom , Alexey N. Kuznetsov
{"title":"New intergrowth compounds in the La–Co–Al system, La3Co5Al2, La6Co7Al7, and La4Co9.6Al3.4: Crystal structures, bonding, and magnetism","authors":"Ilja V. Chernyshev ,&nbsp;Anna I. Tursina ,&nbsp;Sergey N. Nesterenko ,&nbsp;André M. Strydom ,&nbsp;Alexey N. Kuznetsov","doi":"10.1016/j.jssc.2024.125177","DOIUrl":"10.1016/j.jssc.2024.125177","url":null,"abstract":"<div><div>Three new intergrowth compounds in the La–Co–Al system have been synthesized using arc-melting with subsequent annealing. La<sub>3</sub>Co<sub>5</sub>Al<sub>2</sub> and La<sub>6</sub>Co<sub>7</sub>Al<sub>7</sub> crystallize in the La<sub>6</sub>Co<sub>11</sub>Ga<sub>3</sub>-type (<em>I</em>4/<em>mcm</em>, <em>tI</em>80) with stoichiometry defined by different filling of the two Co sites: <em>a</em> = 8.1959 (8), <em>c</em> = 23.082 (7) Å (La<sub>3</sub>Co<sub>5</sub>Al<sub>2</sub>) and <em>a</em> = 8.2426 (13), <em>c</em> = 23.768 (10) Å (La<sub>6</sub>Co<sub>7</sub>Al<sub>7</sub>). The structures present a stacking variant of the YNi<sub>9</sub>In<sub>2</sub>-, U<sub>3</sub>Si<sub>2</sub>-, and CuAl<sub>2</sub>-type layers along the <em>c</em>-direction. La<sub>4</sub>Co<sub>9.6</sub>Al<sub>3.4</sub> compound crystallizes with its own type (<em>P</em>4/<em>mbm</em>, <em>tP</em>34, <em>a</em> = 8.2060 (13), <em>c</em> = 8.989 (2) Å) and represents an intergrowth structure composed of YNi<sub>9</sub>In<sub>2</sub>- and U<sub>3</sub>Si<sub>2</sub>-type slabs stacked along the <em>c</em>-axis. La<sub>3</sub>Co<sub>5</sub>Al<sub>2</sub> and La<sub>6</sub>Co<sub>7</sub>Al<sub>7</sub> compounds do not form a homogeneous region whereas for La<sub>4</sub>Co<sub>9.6</sub>Al<sub>3.4</sub> compound a narrow solid solubility range has been detected. DFT calculations predict all compounds to be metallic, with Co d-states playing a major role near the Fermi level. Bonding analysis reveals a large number of bonding contacts for each compound and indicates complex systems of delocalized bonding. Combined specific heat and magnetic susceptibility measurement data indicate low-temperature transition to a magnetic state for the La<sub>4</sub>Co<sub>9.6</sub>Al<sub>3.4</sub> compound.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125177"},"PeriodicalIF":3.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142396","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}
引用次数: 0
Exploring the two step spin transition of Fe(NCBH3)(4phpy)2(m-bpypz)2 with ab initio calculations
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2025-01-01 DOI: 10.1016/j.jssc.2024.125167
Koussai Lazaar , Fatma Aouaini , Fatemah H. Alkallas , Haifa Alyousef , Saber Gueddida
{"title":"Exploring the two step spin transition of Fe(NCBH3)(4phpy)2(m-bpypz)2 with ab initio calculations","authors":"Koussai Lazaar ,&nbsp;Fatma Aouaini ,&nbsp;Fatemah H. Alkallas ,&nbsp;Haifa Alyousef ,&nbsp;Saber Gueddida","doi":"10.1016/j.jssc.2024.125167","DOIUrl":"10.1016/j.jssc.2024.125167","url":null,"abstract":"<div><div>Spin crossover complexes represent a fascinating class of molecular materials with potential applications in diverse fields ranging from information storage to molecular electronics. Here using density functional theory, we investigate the properties of the binuclear spin crossover complex Fe(<span><math><msub><mrow><mtext>NCBH</mtext></mrow><mrow><mn>3</mn></mrow></msub></math></span>)(4phpy)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>(m-bpypz)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, which presents the intriguing property that the two step magnetic transition occurs through an intermediate state made of low spin or high spin chains, as seen experimentally. We observe that the different magnetic configurations can be reproduced by our calculations, and that irons ions are coupled antiferromagnetically. This complex transition is further elucidated through nudged elastic band calculations and observation of the magnetization density, and opens the path towards more studies of polynuclear spin crossover complexes.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125167"},"PeriodicalIF":3.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142684","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}
引用次数: 0
The effective adsorption separation of n-hexane/3-methylpentane by vapor-phase linker exchange of Zeolitic-imidazolate framework ZIF-8
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-12-28 DOI: 10.1016/j.jssc.2024.125168
Le Chen, An Xie, Nan Zhang, Jianjun Yin, Qun Chen, Mingyang He, Zhihui Zhang
{"title":"The effective adsorption separation of n-hexane/3-methylpentane by vapor-phase linker exchange of Zeolitic-imidazolate framework ZIF-8","authors":"Le Chen,&nbsp;An Xie,&nbsp;Nan Zhang,&nbsp;Jianjun Yin,&nbsp;Qun Chen,&nbsp;Mingyang He,&nbsp;Zhihui Zhang","doi":"10.1016/j.jssc.2024.125168","DOIUrl":"10.1016/j.jssc.2024.125168","url":null,"abstract":"<div><div>Zeolitic-Imidazolate Framework 8 (ZIF-8), a porous crystalline absorbent, could be synthesized from the coordination reaction of zinc ions and 2-methylimidazole (2-mIM). ZIF-8 has a large specific surface area and a high adsorption capacity for <em>n</em>-hexane (<em>n</em>HEX). However, ZIF-8 suffers from low selectivity for both linear and mono-chain alkanes. Therefore, ZIF-8 was modified through 2-mIM ligand being partly replaced by 2-nitroimidazole (2-nIM) through Vapor-Phase post-synthesis modification. The modified materials were denoted as ZIF-8-2-nIM-X (X = 24h, 48h, 72h). ZIF-8-2-nIM-X has a higher specific surface area and better thermal stability than ZIF-8. Further thermodynamic and kinetic calculations show that the affinity of hexane isomers on ZIF-8-2-nIM-X is spontaneous physical adsorption combined with an exothermic process. In contrast, kinetic studies show that the adsorption of hexane isomers on ZIF-8-2-nIM-X is a pseudo-second-order kinetic model. The batch and dynamic adsorption and separation properties of ZIF-8-2-nIM-X for hexane isomers were studied. The results of the one-component vapor adsorption equilibrium experiment show that ZIF-8-2-nIM-72h has the best adsorption separation coefficient at 293 K. The adsorption capacity of <em>n</em>HEX and 3-methylpentane (3 MP) were 211.63 mg/g and 33.91 mg/g, respectively. Compared with ZIF-8 (selectivity coefficient: 1.08), the adsorption selectivity coefficient of the modified material is greatly improved. The adsorption selectivity coefficient of <em>n</em>HEX/3 MP is 6.24 (ZIF-8-2-nIM-72h).</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"343 ","pages":"Article 125168"},"PeriodicalIF":3.2,"publicationDate":"2024-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149995","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}
引用次数: 0
Rb and Cl co-doped CsPbBr3 QDs for bright blue light emitting diode
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-12-27 DOI: 10.1016/j.jssc.2024.125164
Zhen Yang, Chang-Qing Lin, Chun-Yang Pan
{"title":"Rb and Cl co-doped CsPbBr3 QDs for bright blue light emitting diode","authors":"Zhen Yang,&nbsp;Chang-Qing Lin,&nbsp;Chun-Yang Pan","doi":"10.1016/j.jssc.2024.125164","DOIUrl":"10.1016/j.jssc.2024.125164","url":null,"abstract":"<div><div>In this study, Rb ion and Cl ion co-doping were employed to prepare Rb<sub>0.5</sub>Cs<sub>0.5</sub>PbCl<sub>1.5</sub>Br<sub>1.5</sub> QDs, achieving high PLQY with deep blue emission. The doping of A-site cation Rb<sup>+</sup> induces distortion of [PbX<sub>6</sub>]<sup>4-</sup> octahedra, leading to a more stable crystal structure, suppressing defect formation, and enhancing resistance to external environments. Simultaneously, Cl<sup>−</sup> doping at the halogen site allows for tuning of the emission spectrum, resulting in deep blue emission at ∼460 nm. The final blue quantum dots (Rb<sub>0.5</sub>Cs<sub>0.5</sub>PbCl<sub>1.5</sub>Br<sub>1.5</sub> QDs) exhibit a PLQY of 61.90 %, a significant improvement compared to the undoped CsPbCl<sub>1.5</sub>Br<sub>1.5</sub> QDs (27.12 %). By encapsulating QDs with hydrophobic polymer PCL, this encapsulation process isolates the QDs from the surrounding environment, significantly enhancing their stability. After placing Rb<sub>0.5</sub>Cs<sub>0.5</sub>PbCl<sub>1.5</sub>Br<sub>1.5</sub>/PCL in water for a period of time, the PL intensity remains almost unchanged. These quantum dots were then coated onto a commercial 365 nm GaN LED chip to create a blue LED, with color coordinates of (0.1428, 0.0522). The strategy proposed in this paper holds great promise for various potential applications in blue LEDs and backlight displays.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"343 ","pages":"Article 125164"},"PeriodicalIF":3.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098257","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}
引用次数: 0
Magnetic and transport properties of cubic Fe1-xZnxO solid solutions with a rock salt structure synthesized at high pressure
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-12-26 DOI: 10.1016/j.jssc.2024.125172
Petr S. Sokolov , Andrey N. Baranov , Evgeny P. Skipetrov , Vladimir L. Solozhenko
{"title":"Magnetic and transport properties of cubic Fe1-xZnxO solid solutions with a rock salt structure synthesized at high pressure","authors":"Petr S. Sokolov ,&nbsp;Andrey N. Baranov ,&nbsp;Evgeny P. Skipetrov ,&nbsp;Vladimir L. Solozhenko","doi":"10.1016/j.jssc.2024.125172","DOIUrl":"10.1016/j.jssc.2024.125172","url":null,"abstract":"<div><div>Metastable cubic Fe<sub>1-x</sub>Zn<sub>x</sub>O solid solutions (0 &lt; x ≤ 0.5) with a rock salt structure (<em>Fm</em>-3<em>m</em>) have been synthesized by a solid-phase reaction between wurtzite ZnO and cubic FeO at 7.7 GPa and 1500 K. The magnetic and transport properties of these solid solutions were studied at ambient pressure over the temperature range of 4.2–300 K, and the presence of antiferromagnetic order has been revealed with a decrease of the Néel temperature from 112 K for Fe<sub>0.7</sub>Zn<sub>0.3</sub>O down to 45 K for Fe<sub>0.5</sub>Zn<sub>0.5</sub>O. Synthesized rock salt Fe<sub>1-x</sub>Zn<sub>x</sub>O solid solutions exhibit semiconducting behavior with low electrical resistivity (at 300 K, from 0.37 Ohm∙cm for x = 0 to 28 Ohm∙cm for x = 0.5) and p-type conductivity due to the presence of a deep defect level with an activation energy of 105–144 meV located above the top of the valence band.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"343 ","pages":"Article 125172"},"PeriodicalIF":3.2,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149991","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}
引用次数: 0
Selective deposition of Mo5O14/MoO3 composite onto MoO2 surfaces induced by MoO3/MoO2 interfacial reaction
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-12-26 DOI: 10.1016/j.jssc.2024.125166
Y.L. Leibas , M. Bakhtbidar , A. Kharade , S. Obernberger , A. Tejeda-Cruz , G. Santana , A. Hernandez-Garcia , L. Hamui , J.R. Aguilar-Hernández , G. Contreras-Puente , A. Ruediger , O. de Melo
{"title":"Selective deposition of Mo5O14/MoO3 composite onto MoO2 surfaces induced by MoO3/MoO2 interfacial reaction","authors":"Y.L. Leibas ,&nbsp;M. Bakhtbidar ,&nbsp;A. Kharade ,&nbsp;S. Obernberger ,&nbsp;A. Tejeda-Cruz ,&nbsp;G. Santana ,&nbsp;A. Hernandez-Garcia ,&nbsp;L. Hamui ,&nbsp;J.R. Aguilar-Hernández ,&nbsp;G. Contreras-Puente ,&nbsp;A. Ruediger ,&nbsp;O. de Melo","doi":"10.1016/j.jssc.2024.125166","DOIUrl":"10.1016/j.jssc.2024.125166","url":null,"abstract":"<div><div>This study presents the deposition of a Mo<sub>5</sub>O<sub>14</sub>/MoO<sub>3</sub> composite onto the surface of a pre-grown MoO<sub>2</sub> film by exposing the MoO<sub>2</sub> surface to MoO<sub>3</sub> vapours under low vacuum. Significant surface selectivity was observed, with the formation of a Mo<sub>5</sub>O<sub>14</sub>/MoO<sub>3</sub> composite occurring exclusively on the MoO<sub>2</sub> surface. In contrast, pure MoO<sub>3</sub> was deposited directly onto the uncovered part of the used SiO<sub>2</sub>/Si substrate. The formation of the composite was revealed by X-ray diffraction, Raman spectra, and Energy Dispersive Spectroscopy. The selective deposition of the composite is attributed to the solid-state reaction between MoO<sub>3</sub> and MoO<sub>2</sub> at their interface, which is facilitated by the porous structure of the MoO<sub>2</sub> film (as confirmed by scanning electron microscopy). Thermodynamic considerations support this reaction mechanism and predict the temperature range in which the reaction can occur.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"343 ","pages":"Article 125166"},"PeriodicalIF":3.2,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149994","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}
引用次数: 0
Li2TeO4: Structural characterization and ionic conductivity measurements of a new tellurate
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-12-25 DOI: 10.1016/j.jssc.2024.125170
Cyrille Galven, Marie-Pierre Crosnier-Lopez, Françoise Le Berre
{"title":"Li2TeO4: Structural characterization and ionic conductivity measurements of a new tellurate","authors":"Cyrille Galven,&nbsp;Marie-Pierre Crosnier-Lopez,&nbsp;Françoise Le Berre","doi":"10.1016/j.jssc.2024.125170","DOIUrl":"10.1016/j.jssc.2024.125170","url":null,"abstract":"<div><div>A new tellurate Li<sub>2</sub>TeO<sub>4</sub> (Li<sub>2</sub>TeO<sub>4</sub>-LT) was synthesized via a conventional solid-state route from specific precursors, LiOH.H<sub>2</sub>O and H<sub>6</sub>TeO<sub>6</sub>. The cell, initially identified as tetragonal from X-ray powder diffraction at room temperature, was finally found to be orthorhombic thanks to thermal X-ray powder diffraction. The space group, <em>Pbcn</em>, was determined with the help of electron diffraction while the structure was obtained from neutron powder diffraction (a = 5.0106(3), b = 11.5369(8) and c = 5.0057(4) Å. As the tellurate β-Na<sub>2</sub>TeO<sub>4</sub>, its structure is built from TeO<sub>6</sub> octahedra sharing edges forming thus infinite chains [TeO<sub>4</sub>]<sub>n</sub><sup>2n−</sup> parallel to the <em>c</em> axis. These chains are separated from each other by Li<sup>+</sup> ions in octahedral coordination. Contrary to β-Na<sub>2</sub>TeO<sub>4</sub><sup>,</sup> Li<sub>2</sub>TeO<sub>4</sub>-LT does not capture CO<sub>2</sub> and presents a modest ionic conduction (300 °C, T = 1.8 10<sup>−8</sup> S cm<sup>−1</sup>), lower than the tetragonal Li<sub>2</sub>TeO<sub>4</sub> variety (300 °C, ≈10<sup>−6</sup> S.cm-<sup>1</sup>). In addition, a complete solid solution Na<sub>2-x</sub>Li<sub>x</sub>TeO<sub>4</sub> was evidenced.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125170"},"PeriodicalIF":3.2,"publicationDate":"2024-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Three uranyl silicate framework structures, Cs1.8K0.2[(UO2)(Si2O6)], K4Sr[(UO2)(Si4O12)], and [Cs2KF][(UO2)(Si4O10)], and theoretical calculation of density functional theory for salt-inclusion material
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-12-25 DOI: 10.1016/j.jssc.2024.125171
Xiaochen Zhang , Yu Wang , Tao Bo , Lei Zhang
{"title":"Three uranyl silicate framework structures, Cs1.8K0.2[(UO2)(Si2O6)], K4Sr[(UO2)(Si4O12)], and [Cs2KF][(UO2)(Si4O10)], and theoretical calculation of density functional theory for salt-inclusion material","authors":"Xiaochen Zhang ,&nbsp;Yu Wang ,&nbsp;Tao Bo ,&nbsp;Lei Zhang","doi":"10.1016/j.jssc.2024.125171","DOIUrl":"10.1016/j.jssc.2024.125171","url":null,"abstract":"<div><div>Single crystals of three new uranyl silicates were grown from mixed alkali fluoride fluxes. Cs<sub>1.8</sub>K<sub>0.2</sub>[(UO<sub>2</sub>)(Si<sub>2</sub>O<sub>6</sub>)] crystallizes in the space group C2/c and lattice parameters <em>a</em> = 21.5486(11) Å, <em>b</em> = 15.1071(8) Å, <em>c</em> = 14.8947(14) Å, and <em>β</em> = 129.267(2), which is isostructural to the known α-Cs<sub>2</sub>[(UO<sub>2</sub>)(Si<sub>2</sub>O<sub>6</sub>)] phase. The new framework K<sub>4</sub>Sr[(UO<sub>2</sub>)(Si<sub>4</sub>O<sub>12</sub>)] is compared with the related K<sub>4</sub>SrU<sub>3</sub>O<sub>12</sub>, and crystallizes in the tetragonal space group <em>P</em>—4n2 with lattice parameters <em>a</em> = 9.3808(3) Å, <em>b</em> = 9.3808(3) Å, <em>c</em> = 8.5234(4) Å. A new salt-inclusion material (SIMs) [Cs<sub>2</sub>KF][(UO<sub>2</sub>)(Si<sub>4</sub>O<sub>10</sub>)] is compared and discussed with previously reported SIM [Cs<sub>3</sub>F][(UO<sub>2</sub>)(Si<sub>4</sub>O<sub>10</sub>)], which crystallizes in the space group I2/c and lattice parameters <em>a</em> = 7.5400(3) Å, <em>b</em> = 12.6143(7) Å, <em>c</em> = 14.9686(8) Å, and <em>β</em> = 93.032(3)°. The Raman spectra of these phases were collected, and bands were assigned according to the existing oxo-silicate and oxo-uranium units. The formation enthalpy, lattice energy and band gap of the salt-inclusion materials were calculated by density functional theory to provide more structural information.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"343 ","pages":"Article 125171"},"PeriodicalIF":3.2,"publicationDate":"2024-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097790","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}
引用次数: 0
Data driven design of dyes with high dielectric constant for efficient optoelectronics
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-12-24 DOI: 10.1016/j.jssc.2024.125169
Laraib Kiran , Muhammad Hammad Ijaz , Zaki I. Zaki , Mohamed E. Khalifa , Zunaira Shafiq , Zeeshan Zubair , Nimra Sultan , Muhammad Ramzan Saeed Ashraf Janjua
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引用次数: 0
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