European Journal of Inorganic Chemistry最新文献

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Modulating the Crystal Structure of Crown Ether-Appended Tetraazanaphthacenes by Formations of Metal Ion Complex and Their Radical Anion Species 金属离子配合物及其阴离子自由基的形成对冠醚-四氮杂环烯晶体结构的调节
IF 2 4区 化学
European Journal of Inorganic Chemistry Pub Date : 2025-09-01 DOI: 10.1002/ejic.202500332
Kyosuke Isoda, Kaoru Adachi, Tomoaki Sugaya, Kazuya Kubo, Takayoshi Nakamura, Makoto Tadokoro
{"title":"Modulating the Crystal Structure of Crown Ether-Appended Tetraazanaphthacenes by Formations of Metal Ion Complex and Their Radical Anion Species","authors":"Kyosuke Isoda,&nbsp;Kaoru Adachi,&nbsp;Tomoaki Sugaya,&nbsp;Kazuya Kubo,&nbsp;Takayoshi Nakamura,&nbsp;Makoto Tadokoro","doi":"10.1002/ejic.202500332","DOIUrl":"https://doi.org/10.1002/ejic.202500332","url":null,"abstract":"<p>Two crown ether-appended tetraazanaphthacene derivatives (<b>15CE</b> and <b>18CE</b>) are synthesized, and their radical anion species (<b>15CE’</b> and <b>18CE’</b>) are further obtained by electrocrystallization. Single-crystal X-ray analysis reveals the crystal structures of all metal complexes based on <b>15CE</b> and <b>18CE</b> derivatives, which can be modulated by the selection of metal ion salts. <b>15CE</b> and <b>18CE</b> can capture metal ions depending on the size of the crown ether moieties to form metal complexes in the crystal state. On the other hand, <b>15CE’</b> and <b>18CE’</b> are generated by electrocrystallization of <b>15CE</b> and <b>18CE</b> using metal salts as the electrolyte, whose imino-N atoms can coordinate to metal ions. As a result, <b>15CE’</b> and <b>18CE’</b> can work as bridging radical anion ligands to self-assemble into a 3D coordination polymer and a 1D coordination polymer with helical structures, respectively. In particular, the use of both crown ether and the tetraazanaphthacene framework as a bridging radical anion ligand is the essential strategy to expand the diversity of crystal engineering because of being capable of the dramatic change in crystal structures.</p>","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 29","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
A Cluster-Based Model of Anionic Frameworks for Evaluating Lithium Conductivity in Sulfide Solid-State Electrolytes 基于簇的阴离子框架模型评估锂在硫化物固态电解质中的导电性
IF 2 4区 化学
European Journal of Inorganic Chemistry Pub Date : 2025-08-31 DOI: 10.1002/ejic.202500282
Xiaoyang Zhang, Jiliang Zhang, Chaoqian Liu, Shuang Zhang, Yong-Mook Kang, Chuang Dong
{"title":"A Cluster-Based Model of Anionic Frameworks for Evaluating Lithium Conductivity in Sulfide Solid-State Electrolytes","authors":"Xiaoyang Zhang,&nbsp;Jiliang Zhang,&nbsp;Chaoqian Liu,&nbsp;Shuang Zhang,&nbsp;Yong-Mook Kang,&nbsp;Chuang Dong","doi":"10.1002/ejic.202500282","DOIUrl":"https://doi.org/10.1002/ejic.202500282","url":null,"abstract":"<p>Sulfides constitute an important group of ionic conductive solids for all-solid-state lithium-ion batteries, whereas their poor stability against air and humidity inhibits the accurate experimental evaluation of their intrinsic conductivity. In this paper, a new structural tool, the cluster-plus-glue-atom model, is used to correlate the lithium conduction and crystal structure in sulfide solid-state electrolytes (SSEs). This model identifies the anion-based composition unit in any sulfide as being composed of an anion unit and stoichiometrically matched cations. The anion unit covers a nearest-neighbor anion cluster plus next-neighbor “glue” anions, generally containing 16 or 24 anions. Cations occupy interstitials within the anion unit, with transmission-active Li ions inside anionic triangular dipyramids and octahedra. It is assumed that the Li transmission is realized through adjacent active Li sites of inter-distances falling close to the anion nearest-neighbor distances. The number of such Li–Li pairs per anion (<i>n</i>) is proposed to correlate with room-temperature ionic conductivities (σ) of typical sulfide SSEs. It is revealed for SSEs with 3D Li diffusion channels that the upper limits of the measured <i>σ</i>‘s follow approximately log(<i>σ</i>) = −3 + <i>n</i>/3, enabling a fast evaluation of these SSEs. Accordingly, Li<sub>7</sub>SiPS<sub>8</sub>, Li<sub>10</sub>SnP<sub>2</sub>S<sub>12</sub>, and Li<sub>10</sub>GeP<sub>2</sub>S<sub>12</sub>, with their <i>n</i>'s falling in 3–5, should be promising SSEs.</p>","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 26","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145135821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Front Cover: Unveiling Solvent-Dependent Divergent Hydrogen Production Pathways during the Dehydrogenation of Formic Acid Using N,N′-Iminopyridine Ruthenium(II) Complexes (Eur. J. Inorg. Chem. 24/2025) 封面:揭开N,N ' -亚氨基吡啶钌(II)配合物在甲酸脱氢过程中溶剂依赖的不同产氢途径。j . Inorg。化学24/2025)
IF 2 4区 化学
European Journal of Inorganic Chemistry Pub Date : 2025-08-29 DOI: 10.1002/ejic.70034
Thabiso Mphuti, Rotondwa Mphephu, Moegamat Joseph, Andrew J. Swarts
{"title":"Front Cover: Unveiling Solvent-Dependent Divergent Hydrogen Production Pathways during the Dehydrogenation of Formic Acid Using N,N′-Iminopyridine Ruthenium(II) Complexes (Eur. J. Inorg. Chem. 24/2025)","authors":"Thabiso Mphuti,&nbsp;Rotondwa Mphephu,&nbsp;Moegamat Joseph,&nbsp;Andrew J. Swarts","doi":"10.1002/ejic.70034","DOIUrl":"10.1002/ejic.70034","url":null,"abstract":"<p><b>The Front Cover</b> depicts the solvent-dependent hydrogen production pathways during formic acid dehydrogenation, mediated by a ruthenium(II) iminopyridine-ligated complex. The background shows a map of the Braamfontein East Campus of Wits University, with formic acid represented by the Humphrey Raikes building, which houses the School of Chemistry. The two routes lead to hydrogen production, depicted by the iconic Great Hall. More information can be found in the Research Article by A. J. Swarts and co-workers (DOI: 10.1002/ejic.202500212).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 24","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/ejic.70034","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144914888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
BaZn2(HPO3)3: A New Barium Zincophosphite with Short Ultraviolet Cutoff Edge BaZn2(HPO3)3:一种具有短紫外截止边的新型磷酸锌钡
IF 2 4区 化学
European Journal of Inorganic Chemistry Pub Date : 2025-08-27 DOI: 10.1002/ejic.202500375
Yue-Ling Sun, An-Hua Gong
{"title":"BaZn2(HPO3)3: A New Barium Zincophosphite with Short Ultraviolet Cutoff Edge","authors":"Yue-Ling Sun,&nbsp;An-Hua Gong","doi":"10.1002/ejic.202500375","DOIUrl":"https://doi.org/10.1002/ejic.202500375","url":null,"abstract":"<p>A new barium zincophosphite BaZn<sub>2</sub>(HPO<sub>3</sub>)<sub>3</sub> is obtained via a simple hydrothermal reaction. BaZn<sub>2</sub>(HPO<sub>3</sub>)<sub>3</sub> crystallizes in the <i>P</i><span></span><math></math> space group and exhibits a novel 3D crystal structure. It possesses a short ultraviolet cutoff edge of 205 nm, corresponding to a large experimental bandgap of 5.55 eV. BaZn<sub>2</sub>(HPO<sub>3</sub>)<sub>3</sub> also has good thermal stability. This present work provides a comprehensive characterization of its crystal structure and optical properties. Additionally, first-principles calculations are employed to analyze the structure–activity relationship of BaZn<sub>2</sub>(HPO<sub>3</sub>)<sub>3</sub>.</p>","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 28","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145272692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Front Cover: Three Single-Ion Magnet Candidates from Erbium(III) Squarate Complexes in Relation with a Square-Antiprismatic Coordination Structure (Eur. J. Inorg. Chem. 23/2025) 封面:铒(III)方形配合物中与方形反棱镜配位结构相关的三种候选单离子磁铁(Eur。j . Inorg。化学23/2025)
IF 2 4区 化学
European Journal of Inorganic Chemistry Pub Date : 2025-08-27 DOI: 10.1002/ejic.70019
Rina Takano, Yasutaka Kitagawa, Takayuki Ishida
{"title":"Front Cover: Three Single-Ion Magnet Candidates from Erbium(III) Squarate Complexes in Relation with a Square-Antiprismatic Coordination Structure (Eur. J. Inorg. Chem. 23/2025)","authors":"Rina Takano,&nbsp;Yasutaka Kitagawa,&nbsp;Takayuki Ishida","doi":"10.1002/ejic.70019","DOIUrl":"10.1002/ejic.70019","url":null,"abstract":"<p><b>The Front Cover</b> shows the result of CAS calculations performed on the discrete neutral molecule [Er(sq)(Hsq)(H<sub>2</sub>O)<sub>6</sub>]. The energy gap between the ground and first excited Kramers doublets was evaluated based on two types of structural modifications to the ErO<sub>8</sub> square antiprism: (1) Isotropic expansion and contraction, where contraction leads to a larger gap, as expected from the stronger crystal field. (2) Anisotropic compression and elongation along the principal axis, both of which result in a wider energy gap. More information can be found in the Research Article by T. Ishida and co-workers (DOI: 10.1002/ejic.202500184).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 23","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/ejic.70019","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Liquid Ammonia—Revisiting an Old Friend with New Purpose 液态氨——带着新的目的重访老朋友
IF 2 4区 化学
European Journal of Inorganic Chemistry Pub Date : 2025-08-26 DOI: 10.1002/ejic.202500301
Clara A. von Randow, Günther Thiele
{"title":"Liquid Ammonia—Revisiting an Old Friend with New Purpose","authors":"Clara A. von Randow,&nbsp;Günther Thiele","doi":"10.1002/ejic.202500301","DOIUrl":"https://doi.org/10.1002/ejic.202500301","url":null,"abstract":"<p>Ammonia was first discovered as a chemical solvent in the 19th century. Extensive investigations during the 20th century toward its physical and chemical properties have yielded substantial knowledge regarding the compound. Historically, its merit was mainly seen in chemical synthesis and its ability to accommodate syntheses that could not be pursued in aqueous solvents. With a growing demand for low-emission energy systems, the scientific focus on ammonia shifted toward its potential for efficient hydrogen storage and transportation, as well as for direct combustion. Herein, a brief overview of the development of the role of ammonia, with the goal of highlighting its unique properties as a solvent, is provided, in particular, in the chemical syntheses of unprecedented species and reactive compounds.</p>","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 26","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/ejic.202500301","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145135626","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Recent Progress in the Design and Synthesis of Nonlinear Optical Crystals with Stereochemically Active Lone Pairs 具有立体化学活性的非线性光学晶体的设计与合成研究进展
IF 2 4区 化学
European Journal of Inorganic Chemistry Pub Date : 2025-08-26 DOI: 10.1002/ejic.202500302
Xuehua Dong, Ling Huang, Guohong Zou
{"title":"Recent Progress in the Design and Synthesis of Nonlinear Optical Crystals with Stereochemically Active Lone Pairs","authors":"Xuehua Dong,&nbsp;Ling Huang,&nbsp;Guohong Zou","doi":"10.1002/ejic.202500302","DOIUrl":"https://doi.org/10.1002/ejic.202500302","url":null,"abstract":"<p>Nonlinear optical (NLO) crystals play a pivotal role in solid-state lasers and have broad applications in both civilian and military technologies. Ideal NLO crystal materials should possess a wide transmission range, moderate birefringence, a high second-harmonic generation (SHG) coefficient, and excellent physical and chemical stability. Recent research has highlighted that incorporating metals with stereochemically active lone pairs (SCALPs) can significantly improve the NLO performance of these materials. This review presents a comprehensive overview of the latest 20 years’ advancements in NLO crystals featuring SCALPs, with a focus on their crystal structures and optical properties, particularly their SHG responses. The article also explores how metal-based functional units containing SCALPs influence the polarizability of these materials. It is anticipated that this review will provide valuable insights into the functional design of high-performance NLO crystals, contributing to the discovery of new SHG materials with the desired properties to meet the growing demands of modern technologies.</p>","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 28","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145272847","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Fe2+ Doping in Antiferromagnetic CsNiCl3 Triggers a Spin Glass Effect, Enhances its Optical and Electrochemical Properties 在反铁磁CsNiCl3中掺杂Fe2+引发自旋玻璃效应,提高其光学和电化学性能
IF 2 4区 化学
European Journal of Inorganic Chemistry Pub Date : 2025-08-23 DOI: 10.1002/ejic.202500324
Sanjay Kumar Saroj,  Meenakshi, Rajeev Gupta
{"title":"Fe2+ Doping in Antiferromagnetic CsNiCl3 Triggers a Spin Glass Effect, Enhances its Optical and Electrochemical Properties","authors":"Sanjay Kumar Saroj,&nbsp; Meenakshi,&nbsp;Rajeev Gupta","doi":"10.1002/ejic.202500324","DOIUrl":"10.1002/ejic.202500324","url":null,"abstract":"<p>Room-temperature facile synthesis of CsNiCl<sub>3</sub> is successfully achieved to tune its magnetic, optical, and electrochemical properties by the incorporation of Fe<sup>2+</sup>-ion in the lattice. To ensure phase purity, the synthesized CsNiCl<sub>3</sub> is characterized using powder X-ray diffraction, followed by Rietveld refinement, Fourier transform infrared, Raman spectroscopy, and UV-vis diffuse reflectance measurements. To assess the uniformity of the Fe doping and its oxidation state, field emission scanning electron microscopy mapping and X-ray photoelectron spectroscopy are performed, confirming that Fe<sup>2+</sup>-ions are homogeneously distributed within the lattice. The field and temperature dependent magnetic studies on the doped CsNiCl<sub>3</sub> reveal the presence of spin glass behavior at 52.7 K; the effect can be explained based on intermolecular interaction between nickel and ferrous ions and consequently reduction in spin frustration is observed, in contrast to the magnetic phase transitions observed in the undoped compound at 45.7 and 31.9 K. Moreover, photoluminescence studies indicate the emergence of red emission in CsNi<sub>1−<i>x</i></sub>Fe<sub><i>x</i></sub>Cl<sub>3</sub> (<i>x</i> = 0.05, 0.10, and 0.15) with an increase in luminescence lifetime correlating with higher dopant concentration. Electrochemical analysis further reveals that the doped sample enhances ionic conductivity while decreasing diffusional resistance, suggesting potential applications in battery and sensor technologies.</p>","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 25","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145058044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Suppressing Spin–Phonon Relaxation and Enhancing Stability of Dysprosocenium Single-Ion Magnets via Metal-Organic Framework Confinement: A Theoretical Perspective 金属有机框架约束抑制自旋声子弛豫和提高镝镝单离子磁体的稳定性:一个理论视角
IF 2 4区 化学
European Journal of Inorganic Chemistry Pub Date : 2025-08-23 DOI: 10.1002/ejic.202500299
Garima Bangar, Reshma Jose, Rajanikanta Rana, Gopalan Rajaraman
{"title":"Suppressing Spin–Phonon Relaxation and Enhancing Stability of Dysprosocenium Single-Ion Magnets via Metal-Organic Framework Confinement: A Theoretical Perspective","authors":"Garima Bangar,&nbsp;Reshma Jose,&nbsp;Rajanikanta Rana,&nbsp;Gopalan Rajaraman","doi":"10.1002/ejic.202500299","DOIUrl":"https://doi.org/10.1002/ejic.202500299","url":null,"abstract":"<p>Detailed ab initio CASSCF calculations coupled with periodic density functional theory studies on [(Cp*)Dy(Cp<sup>iPr5</sup>)]<sup>+</sup> molecule encapsulated in a metal-organic framework (MOF) revealed that MOF encapsulation offers stability to these fragile molecules, keeping intact the <i>U</i><sub>eff</sub> (barrier height for magnetization reversal) values. Most importantly, this encapsulation suppresses the key vibrations responsible for reducing the blocking temperature, offering a hitherto unknown strategy for a new generation of SIM-based devices.</p>","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 28","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145272677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Synthesis, Structural, Magnetic, Optical, and Electronic Studies of a Novel Honeycomb Kagome Polyoxometalate-Based Copper(II) Complex 一种新型蜂窝状多金属氧酸铜(II)配合物的合成、结构、磁性、光学和电子研究
IF 2 4区 化学
European Journal of Inorganic Chemistry Pub Date : 2025-08-22 DOI: 10.1002/ejic.202500241
Yassine Ammari, Nora Baaalla, El-kebir Hlil, Rachid Masrour, Sonia Abid
{"title":"Synthesis, Structural, Magnetic, Optical, and Electronic Studies of a Novel Honeycomb Kagome Polyoxometalate-Based Copper(II) Complex","authors":"Yassine Ammari,&nbsp;Nora Baaalla,&nbsp;El-kebir Hlil,&nbsp;Rachid Masrour,&nbsp;Sonia Abid","doi":"10.1002/ejic.202500241","DOIUrl":"10.1002/ejic.202500241","url":null,"abstract":"<p>A novel hybrid pentaphosphomolybdate copper complex C<sub>7.5</sub>H<sub>36.3</sub>Cu<sub>1.3</sub>Mo<sub>5</sub>N<sub>3</sub>O<sub>31.4</sub>P<sub>2</sub>, abbreviated as (H<sub>2</sub>MP)<sub>1.5</sub>[Cu<sub>1.3</sub>P<sub>2</sub>Mo<sub>5</sub>], featuring a honeycomb Kagome (HK) lattice, is synthesized in aqueous solution. Single-crystal X-ray diffraction analysis reveals structural defects associated with the nonstoichiometric occupancy of copper ions and water molecules. The compound crystallizes in the monoclinic space group <i>P</i>2<sub>1</sub>/c, with the asymmetric unit comprising two distinct Cu(II) ions (one occupying the Wyckoff position 4<i>e</i> and the other 2<i>d</i>, with an occupancy ratio of ≈60%), along with one and a half 2-methylpiperazinium cations, a unique Strandberg-type [P<sub>2</sub>Mo<sub>5</sub>O<sub>23</sub>]<sup>5−</sup> anion, 4.2 coordinated water molecules, and 3.48 lattice water molecules. The negative Curie–Weiss temperature, derived from the high temperature magnetic susceptibility data, indicates the presence of antiferromagnetic interaction between Cu<sup>2+</sup> moments. Additionally, the observed power law behavior and magnetization data collapse are indicative of a random singlet state, suggesting the presence of a quantum spin liquid ground state. Electronic structure calculations show that the conduction band is primarily derived from Mo(4<i>d</i>) states while the valence band arises from a strong hybridization between N(2<i>p</i>), Cu(3<i>d</i>), and O(2<i>p</i>) orbitals. The experimental bandgap, estimated using Kubelka–Munk theory, reveals three prominent optical transitions in the ultraviolet-visible region at 2.6, 2.96, and 3.24 eV.</p>","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 25","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
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