Single crystals of a new sulfamic acid co-crystal, Na2SO4⋅H3NSO3⋅2H2O (1), were obtained from an aqueous solution. The new compound was characterized by single-crystal X-ray structural analysis, IR, Raman, and luminescence spectroscopy, and thermal analysis. In contrast to sulfate – sulfamic acid co-crystals of the heavier alkalis (K and Cs), the new compound adopts a pseudo-orthorhombic centrosymmetric structure, space group P21/c. The complex framework is comprised of NaOn (n = 6–7), SO4, and SO3N polyhedra sharing vertices and edges and additionally linked by hydrogen bonds. Upon heating, Na2SO4⋅H3NSO3⋅2H2O undergoes several chemical transformations between 150 and 200 °C before the start of mass loss due to evolution of gaseous products. The crystal chemical peculiarities of hydrogen-bonded co-crystals of inorganic salts and acids are discussed.
{"title":"Reinvestigation of Na2SO4⋅H3NSO3⋅2H2O, a member of the sulfate – sulfamic acid co-crystal family: crystal structure, topological features, thermal and luminescent properties","authors":"D.O. Charkin , D.S. Degterev , D.V. Deyneko , V.E. Kireev , Yu.A. Vaitieva , V. Yu Grishaev , A.A. Kompanchenko , A.N. Gosteva , A.M. Banaru , S.M. Aksenov","doi":"10.1016/j.solidstatesciences.2025.108200","DOIUrl":"10.1016/j.solidstatesciences.2025.108200","url":null,"abstract":"<div><div>Single crystals of a new sulfamic acid co-crystal, Na<sub>2</sub>SO<sub>4</sub>⋅H<sub>3</sub>NSO<sub>3</sub>⋅2H<sub>2</sub>O (<strong>1</strong>), were obtained from an aqueous solution. The new compound was characterized by single-crystal X-ray structural analysis, IR, Raman, and luminescence spectroscopy, and thermal analysis. In contrast to sulfate – sulfamic acid co-crystals of the heavier alkalis (K and Cs), the new compound adopts a pseudo-orthorhombic centrosymmetric structure, space group <em>P</em>2<sub>1</sub>/<em>c</em>. The complex framework is comprised of NaO<sub><em>n</em></sub> (<em>n</em> = 6–7), SO<sub>4</sub>, and SO<sub>3</sub>N polyhedra sharing vertices and edges and additionally linked by hydrogen bonds. Upon heating, Na<sub>2</sub>SO<sub>4</sub>⋅H<sub>3</sub>NSO<sub>3</sub>⋅2H<sub>2</sub>O undergoes several chemical transformations between 150 and 200 °C before the start of mass loss due to evolution of gaseous products. The crystal chemical peculiarities of hydrogen-bonded co-crystals of inorganic salts and acids are discussed.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108200"},"PeriodicalIF":3.3,"publicationDate":"2025-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883760","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}
Pub Date : 2025-12-28DOI: 10.1016/j.solidstatesciences.2025.108202
Seok Hwang Yun , Sun Jin Yun , Muhammad Atif Khan , Gil-Ho Kim
The magnetic domain-induced transition in strongly correlated vanadium dioxide (VO2) is studied at cryogenic temperatures. Here, measurements are carried out at insulating, metallic, and transition regimes, where a complex dynamic between the electric and magnetic properties of the metallic and insulating domains results in an interesting observation of the metal-insulator transition induced and tuned by the applied magnetic field. The bidirectional measurements show hysteresis and peaks upon the application of positive and negative electric and magnetic fields. The appearance of higher hysteresis indicates the interplay of various magnetic domains, whereas an overall positive magnetoresistance, abrupt transitions, and a steep decline in current point towards the alignment, shrinking, and expansion of the metallic domains with increasing magnetic field strength.
{"title":"Magnetic field-induced modulation of metal-insulator transition in surface-doped VO2 nanowires at cryogenic temperatures","authors":"Seok Hwang Yun , Sun Jin Yun , Muhammad Atif Khan , Gil-Ho Kim","doi":"10.1016/j.solidstatesciences.2025.108202","DOIUrl":"10.1016/j.solidstatesciences.2025.108202","url":null,"abstract":"<div><div>The magnetic domain-induced transition in strongly correlated vanadium dioxide (VO<sub>2</sub>) is studied at cryogenic temperatures. Here, measurements are carried out at insulating, metallic, and transition regimes, where a complex dynamic between the electric and magnetic properties of the metallic and insulating domains results in an interesting observation of the metal-insulator transition induced and tuned by the applied magnetic field. The bidirectional measurements show hysteresis and peaks upon the application of positive and negative electric and magnetic fields. The appearance of higher hysteresis indicates the interplay of various magnetic domains, whereas an overall positive magnetoresistance, abrupt transitions, and a steep decline in current point towards the alignment, shrinking, and expansion of the metallic domains with increasing magnetic field strength.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108202"},"PeriodicalIF":3.3,"publicationDate":"2025-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883759","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}
The La2(WO4)3–In2(WO4)3 system was investigated by X-ray diffraction (XRD) and differential scanning calorimetry (DSC), and its phase diagram was constructed. A new double tungstate LaIn(WO4)3 was identified and shown to melt incongruently at 1100 °C. The crystal structure of this compound was determined by single-crystal XRD (space group P , a = 7.5938(5) Å, b = 7.6397(5) Å, c = 16.8929(10) Å, α = 101.453(2)°, β = 96.398(2)°, γ = 98.323(2)°, RF = 0.059). The structure consists of alternating blocks of wolframite-like In2W4O15 and scheelite-like La2W2O9. Investigation of thermal behavior by high-temperature XRD (HTXRD) revealed that this phase exhibits low thermal expansion. The electrical conductivity of LaIn(WO4)3, studied by impedance spectroscopy, was σ = 9.3 × 10−8 S/cm (Ea = 0.7 eV) at 200 °C and 1.7 × 10−5 S/cm (Ea = 1.4 eV) at 800 °C. Bond-valence site energy (BVSE) calculations demonstrated the possibility of three-dimensional oxygen transport in the studied compound.
{"title":"Phase formation in the La2(WO4)3–In2(WO4)3 system and properties of a new double tungstate LaIn(WO4)3","authors":"Bator Ayusheev , Tatyana Spiridonova , Sergey Solodovnikov , Zoya Solodovnikova , Vasiliy Yudin , Elena Khaikina","doi":"10.1016/j.solidstatesciences.2025.108203","DOIUrl":"10.1016/j.solidstatesciences.2025.108203","url":null,"abstract":"<div><div>The La<sub>2</sub>(WO<sub>4</sub>)<sub>3</sub>–In<sub>2</sub>(WO<sub>4</sub>)<sub>3</sub> system was investigated by X-ray diffraction (XRD) and differential scanning calorimetry (DSC), and its phase diagram was constructed. A new double tungstate LaIn(WO<sub>4</sub>)<sub>3</sub> was identified and shown to melt incongruently at 1100 °C. The crystal structure of this compound was determined by single-crystal XRD (space group <em>P</em> <span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover></mrow></math></span>, <em>a</em> = 7.5938(5) Å, <em>b</em> = 7.6397(5) Å, <em>c</em> = 16.8929(10) Å, α = 101.453(2)°, β = 96.398(2)°, γ = 98.323(2)°, <em>R</em><sub><em>F</em></sub> = 0.059). The structure consists of alternating blocks of wolframite-like In<sub>2</sub>W<sub>4</sub>O<sub>15</sub> and scheelite-like La<sub>2</sub>W<sub>2</sub>O<sub>9</sub>. Investigation of thermal behavior by high-temperature XRD (HTXRD) revealed that this phase exhibits low thermal expansion. The electrical conductivity of LaIn(WO<sub>4</sub>)<sub>3</sub>, studied by impedance spectroscopy, was σ = 9.3 × 10<sup>−8</sup> S/cm (<em>E</em><sub>a</sub> = 0.7 eV) at 200 °C and 1.7 × 10<sup>−5</sup> S/cm (<em>E</em><sub>a</sub> = 1.4 eV) at 800 °C. Bond-valence site energy (BVSE) calculations demonstrated the possibility of three-dimensional oxygen transport in the studied compound.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108203"},"PeriodicalIF":3.3,"publicationDate":"2025-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880685","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}
Pub Date : 2025-12-27DOI: 10.1016/j.solidstatesciences.2025.108199
Gyujin Chang , Se Yun Kim , Gwan Hyeong Lee , Chanwoo Ju , Jaewoo Park , Seungwoo Ha , Yunjae Kim , Sang-il Kim , TaeWan Kim , Myoung Seok Kwon
Bi2Te3 composition serves as the parent compound of the highest performing thermoelectric materials at room temperature, including (Bi,Sb)2Te3, and Bi2(Te,Se)3. Herein, the thermoelectric transport properties of (Bi1-xNix)2Te3 (x = 0, 0.0075, 0.015, 0.03, 0.045, 0.06 and 0.075) compositions were systematically investigated by introducing Ni into the Bi2Te3 composition, which results in in-situ NiTe2 precipitates and Te-vacancies during synthesis. At low Ni contents (x = 0.0075 and 0.015), the electrical conductivity and power factor (PF) increase, while the lattice thermal conductivity (κlatt) concurrently decreases, yielding a broad enhancement of zT across 375–425 K with a peak near ∼450 K, compared with pristine Bi2Te3. Mechanistically, slight Te deficiency associated with NiTe2 formation introduces donor-type Te vacancies, increasing the carrier concentration (nH); a concurrent moderate rise in the density-of-states effective mass (md∗) supports higher weighted mobility and PF, whereas fine and numerous NiTe2 precipitates induce strong phonon scattering that sustains low κlatt. Consequently, both the thermoelectric quality factor (B) and zT are significantly elevated for x = 0.0075 and 0.015. In contrast, at higher Ni contents (x ≥ 0.03), self-compensation lowers nH, alloy/defect disorder grows, and NiTe2 coarsening partially recovers thermal conductivity and flattens the PF, shifting the zT maximum toward lower temperatures (∼350 K). This study demonstrates that combining reservoir-controlled defect chemistry with in-situ nanoscale precipitates is an effective strategy for improving Bi2Te3-based n-type thermoelectrics in the near-room-temperature regime.
{"title":"Enhancement of thermoelectric properties in n-type Bi2Te3 through defect engineering via in situ NiTe2 precipitates","authors":"Gyujin Chang , Se Yun Kim , Gwan Hyeong Lee , Chanwoo Ju , Jaewoo Park , Seungwoo Ha , Yunjae Kim , Sang-il Kim , TaeWan Kim , Myoung Seok Kwon","doi":"10.1016/j.solidstatesciences.2025.108199","DOIUrl":"10.1016/j.solidstatesciences.2025.108199","url":null,"abstract":"<div><div>Bi<sub>2</sub>Te<sub>3</sub> composition serves as the parent compound of the highest performing thermoelectric materials at room temperature, including (Bi,Sb)<sub>2</sub>Te<sub>3</sub>, and Bi<sub>2</sub>(Te,Se)<sub>3</sub>. Herein, the thermoelectric transport properties of (Bi<sub>1-x</sub>Ni<sub>x</sub>)<sub>2</sub>Te<sub>3</sub> (<em>x</em> = 0, 0.0075, 0.015, 0.03, 0.045, 0.06 and 0.075) compositions were systematically investigated by introducing Ni into the Bi<sub>2</sub>Te<sub>3</sub> composition, which results in <em>in-situ</em> NiTe<sub>2</sub> precipitates and Te-vacancies during synthesis. At low Ni contents (<em>x</em> = 0.0075 and 0.015), the electrical conductivity and power factor (<em>PF</em>) increase, while the lattice thermal conductivity (<em>κ</em><sub>latt</sub>) concurrently decreases, yielding a broad enhancement of <em>zT</em> across 375–425 K with a peak near ∼450 K, compared with pristine Bi<sub>2</sub>Te<sub>3</sub>. Mechanistically, slight Te deficiency associated with NiTe<sub>2</sub> formation introduces donor-type Te vacancies, increasing the carrier concentration (<em>n</em><sub>H</sub>); a concurrent moderate rise in the density-of-states effective mass (<em>m</em><sub>d</sub>∗) supports higher weighted mobility and <em>PF</em>, whereas fine and numerous NiTe<sub>2</sub> precipitates induce strong phonon scattering that sustains low <em>κ</em><sub>latt</sub>. Consequently, both the thermoelectric quality factor (<em>B</em>) and <em>zT</em> are significantly elevated for x = 0.0075 and 0.015. In contrast, at higher Ni contents (x ≥ 0.03), self-compensation lowers <em>n</em><sub>H</sub>, alloy/defect disorder grows, and NiTe<sub>2</sub> coarsening partially recovers thermal conductivity and flattens the <em>PF</em>, shifting the <em>zT</em> maximum toward lower temperatures (∼350 K). This study demonstrates that combining reservoir-controlled defect chemistry with in-situ nanoscale precipitates is an effective strategy for improving Bi<sub>2</sub>Te<sub>3</sub>-based <em>n</em>-type thermoelectrics in the near-room-temperature regime.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108199"},"PeriodicalIF":3.3,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880687","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}
Pub Date : 2025-12-27DOI: 10.1016/j.solidstatesciences.2025.108190
Xiaolin Shi, Lihui Xu, Hong Pan, Chengjian Yao, Hong Zhao, Qianqian Zhu, Zihan Shen, Hao Dou, Yumei Wang
The waste sugarcane bagasse was used as raw material to prepare sugarcane bagasse-derived porous carbon (BMBC) with microwave-absorbing property by ball milling combined with activation. The effect of the ball-milling speed, activation temperature, and the mass ratio of carbon to activator on microstructure and microwave absorption performance of sugarcane bagasse-derived porous carbon were investigated. Ball milling technology can break the blocky carbonized biochar into small pieces and increase the accessible surface area for the activation process. When the ball milling speed was 200r/min, activation temperature was 700 °C, and the mass ratio of carbon to activator was 1:4, the results showed that the obtained BMBC material had porous microstructure with specific surface area of 3625.035 m2/g. Raman tests showed that the obtained BMBC material exhibited high graphitization. The prepared BMBC material provides abundant interfacial polarization sites. Moreover, the porous structure provided sufficient internal space for the incident wave to undergo multiple reflections and refractions, thereby improving the microwave absorption of the material. Therefore, the prepared BMBC showed the minimum reflection loss value of −30.264 dB with an optimal thickness of 3.5 mm within the 2–18 GHz range. These results confirmed that porous carbon could be successfully prepared from waste sugarcane bagasse for microwave absorption by ball milling combined with chemical activation. The article provided a low-cost, novel, and green method to produce microwave absorption material.
{"title":"Ball milling combined with activation preparation of sugarcane bagasse-derived porous carbon with microwave-absorbing property","authors":"Xiaolin Shi, Lihui Xu, Hong Pan, Chengjian Yao, Hong Zhao, Qianqian Zhu, Zihan Shen, Hao Dou, Yumei Wang","doi":"10.1016/j.solidstatesciences.2025.108190","DOIUrl":"10.1016/j.solidstatesciences.2025.108190","url":null,"abstract":"<div><div>The waste sugarcane bagasse was used as raw material to prepare sugarcane bagasse-derived porous carbon (BMBC) with microwave-absorbing property by ball milling combined with activation. The effect of the ball-milling speed, activation temperature, and the mass ratio of carbon to activator on microstructure and microwave absorption performance of sugarcane bagasse-derived porous carbon were investigated. Ball milling technology can break the blocky carbonized biochar into small pieces and increase the accessible surface area for the activation process. When the ball milling speed was 200r/min, activation temperature was 700 °C, and the mass ratio of carbon to activator was 1:4, the results showed that the obtained BMBC material had porous microstructure with specific surface area of 3625.035 m<sup>2</sup>/g. Raman tests showed that the obtained BMBC material exhibited high graphitization. The prepared BMBC material provides abundant interfacial polarization sites. Moreover, the porous structure provided sufficient internal space for the incident wave to undergo multiple reflections and refractions, thereby improving the microwave absorption of the material. Therefore, the prepared BMBC showed the minimum reflection loss value of −30.264 dB with an optimal thickness of 3.5 mm within the 2–18 GHz range. These results confirmed that porous carbon could be successfully prepared from waste sugarcane bagasse for microwave absorption by ball milling combined with chemical activation. The article provided a low-cost, novel, and green method to produce microwave absorption material.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108190"},"PeriodicalIF":3.3,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880699","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}
Pub Date : 2025-12-27DOI: 10.1016/j.solidstatesciences.2025.108057
Wenjie Xie , Andrei V. Kovalevsky , Qian Zhang
{"title":"Special issue on sustainable thermoelectrics materials and applications","authors":"Wenjie Xie , Andrei V. Kovalevsky , Qian Zhang","doi":"10.1016/j.solidstatesciences.2025.108057","DOIUrl":"10.1016/j.solidstatesciences.2025.108057","url":null,"abstract":"","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108057"},"PeriodicalIF":3.3,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921484","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}
Pub Date : 2025-12-25DOI: 10.1016/j.solidstatesciences.2025.108176
Semih Yasar , İnci Söğütlü , Handan Mert , Nihat Mert , Esmail Vessally , Yuan Lin
{"title":"Retraction notice to “Zigzag and armchair AlN nanotubes as anode materials for Mg-ion batteries: computational study” [Solid State Sci. Volume 110, December 2020, 106448]","authors":"Semih Yasar , İnci Söğütlü , Handan Mert , Nihat Mert , Esmail Vessally , Yuan Lin","doi":"10.1016/j.solidstatesciences.2025.108176","DOIUrl":"10.1016/j.solidstatesciences.2025.108176","url":null,"abstract":"","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108176"},"PeriodicalIF":3.3,"publicationDate":"2025-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921485","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}
Pub Date : 2025-12-22DOI: 10.1016/j.solidstatesciences.2025.108189
Sanober Kanwal , Ahsan Illahi , Muhammad Kaleem , M. Anis-ur Rehman , Muhammad Tanzeel , Asma
Rare earth (RE) elements are practical materials with a diverse range of applications by improving their structural, electronic, optical, and magnetic properties. The materials that have been synthesized are non-toxic, physically, and chemically stable. The primary goal of this work was to try to increase conductivity by adopting RE-based compounds. Trivalent cation doping and crystallite size reduction are two primary factors that are concentrated to increase conductivity. By using the co-precipitation method, Bi2Ca2-xCexCoO6 double perovskite oxides doped with cerium Ce (0.00, 0.05, 0.10, and 0.15) are produced. Through the use of X-Ray Diffraction (XRD), we examine the structural nanoscale parameter. The successful incorporation of Ce is demonstrated by XRD, which validates the monoclinic single-phase crystal structure having space group P21/m with minimal fluctuation in unit cell characteristics. According to results from density functional theory (DFT), Bi2Ca2-xCexCoO6 being semiconductor with a direct bandgap value of 1.568 eV. At the optimal doping level of 10 % Ce, carrier concentration and electron transport are enhanced, resulting in a band gap reduction from 1.568 eV to 0.962 eV. The optical response shows an absorption coefficient of about 1.2 × 104 cm−1 and a high dielectric constant, indicating strong light-matter interaction and excellent potential for optoelectronic applications. Due to its significant optical absorption in the visible light spectrum and adjustable intermediate bandgap, the Ce-doped Bi2Ca2-xCexCoO6 system emerges as a promising candidate for next-generation energy conversion and optoelectronic devices.
{"title":"Exploring the effect of cerium doping on the physical properties of Bi2Ca2-xCexCoO6 double perovskite oxides: Experimental and theoretical insights","authors":"Sanober Kanwal , Ahsan Illahi , Muhammad Kaleem , M. Anis-ur Rehman , Muhammad Tanzeel , Asma","doi":"10.1016/j.solidstatesciences.2025.108189","DOIUrl":"10.1016/j.solidstatesciences.2025.108189","url":null,"abstract":"<div><div>Rare earth (RE) elements are practical materials with a diverse range of applications by improving their structural, electronic, optical, and magnetic properties. The materials that have been synthesized are non-toxic, physically, and chemically stable. The primary goal of this work was to try to increase conductivity by adopting RE-based compounds. Trivalent cation doping and crystallite size reduction are two primary factors that are concentrated to increase conductivity. By using the co-precipitation method, Bi<sub>2</sub>Ca<sub>2-x</sub>Ce<sub>x</sub>CoO<sub>6</sub> double perovskite oxides doped with cerium Ce (0.00, 0.05, 0.10, and 0.15) are produced. Through the use of X-Ray Diffraction (XRD), we examine the structural nanoscale parameter. The successful incorporation of Ce is demonstrated by XRD, which validates the monoclinic single-phase crystal structure having space group <em>P</em>2<sub>1</sub>/<em>m</em> with minimal fluctuation in unit cell characteristics. According to results from density functional theory (DFT), Bi<sub>2</sub>Ca<sub>2-x</sub>Ce<sub>x</sub>CoO<sub>6</sub> being semiconductor with a direct bandgap value of 1.568 eV. At the optimal doping level of 10 % Ce, carrier concentration and electron transport are enhanced, resulting in a band gap reduction from 1.568 eV to 0.962 eV. The optical response shows an absorption coefficient of about 1.2 × 10<sup>4</sup> cm<sup>−1</sup> and a high dielectric constant, indicating strong light-matter interaction and excellent potential for optoelectronic applications. Due to its significant optical absorption in the visible light spectrum and adjustable intermediate bandgap, the Ce-doped Bi<sub>2</sub>Ca<sub>2-x</sub>Ce<sub>x</sub>CoO<sub>6</sub> system emerges as a promising candidate for next-generation energy conversion and optoelectronic devices.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108189"},"PeriodicalIF":3.3,"publicationDate":"2025-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837735","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}
Compounds containing molecular anions exhibit a characteristic pressure-induced phase transition caused by tilting or deformation of the molecular anions as well as contraction of the ion size. This study investigates the phase transition of tetragonal BaNCN consisting of carbodiimide anions, NCN2−, under pressures as high as 65 GPa using in situ synchrotron X-ray diffraction and Raman spectroscopy measurements. The tetragonal BaNCN undergoes a transformation to a monoclinic phase at approximately 23 GPa, which has been predicted in previous theoretical calculations. In the phase transition, the linear NCN2− anions are tilted away from parallel alignment and Ba atoms are sheared along the a-axis in the tetragonal structure to form distorted Ba(NCN)8 polyhedra in the monoclinic structure. Upon further compression at pressures greater than 45 GPa, a discontinuous decrease in the unit-cell volume and an increased background in the Raman spectra are observed. This suggests an additional phase transition that includes polymerization of the NCN2− anions.
{"title":"High-pressure phase transition of tetragonal BaNCN","authors":"Yuzuki Yamamoto , Kazuki Kume , Ayako Shinozaki , Tom Ichibha , Kenta Hongo , Akira Miura , Yuji Masubuchi","doi":"10.1016/j.solidstatesciences.2025.108188","DOIUrl":"10.1016/j.solidstatesciences.2025.108188","url":null,"abstract":"<div><div>Compounds containing molecular anions exhibit a characteristic pressure-induced phase transition caused by tilting or deformation of the molecular anions as well as contraction of the ion size. This study investigates the phase transition of tetragonal BaNCN consisting of carbodiimide anions, NCN<sup>2−</sup>, under pressures as high as 65 GPa using in situ synchrotron X-ray diffraction and Raman spectroscopy measurements. The tetragonal BaNCN undergoes a transformation to a monoclinic phase at approximately 23 GPa, which has been predicted in previous theoretical calculations. In the phase transition, the linear NCN<sup>2−</sup> anions are tilted away from parallel alignment and Ba atoms are sheared along the <em>a</em>-axis in the tetragonal structure to form distorted Ba(NCN)<sub>8</sub> polyhedra in the monoclinic structure. Upon further compression at pressures greater than 45 GPa, a discontinuous decrease in the unit-cell volume and an increased background in the Raman spectra are observed. This suggests an additional phase transition that includes polymerization of the NCN<sup>2−</sup> anions.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108188"},"PeriodicalIF":3.3,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837734","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}
Pub Date : 2025-12-19DOI: 10.1016/j.solidstatesciences.2025.108185
Shi-qi Li , Yi-fan Zhang , Chang Yu , Jia-qian Niu , Cai-wen Guo , Xuan Wang , Yue-qin Duan , Xue-wei Wang
Adequate exposure of the active site of the catalyst is for the electrolysis of water. Herein, FeCoNiCuMn high-entropy alloy (HEA) nanoparticles were deposited on the surface of Cu nanowires as an efficient electrocatalyst for alkaline water splitting. Cu nanowires were synthesized on a copper foam (CF) substrate by an electrochemical redox method, and subsequently the FeCoNiCuMn HEA nanoparticles were loaded on the surface of Cu nanowires by an electrodeposition method to form FeCoNiCuMn/Cu/CF electrocatalysts. The performance of the catalyst was well enhanced because of the improved dispersion and the excellent electrical conductivity of Cu nanowires. For the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER), an overpotential of only 200 mV and −173 mV is required to achieve a current density of 100 mA cm−2 in 1.0 M KOH solution, respectively. After the long-cycle tests of 30 h, the overpotential of the HEA catalyst decayed by only 10 mV, showing the excellent stability. Therefore, it is a good direction to optimize the performance of the electrocatalysts for alkaline water splitting in terms of improving the dispersion as well as the electrical conductivity of the catalysts.
充分暴露催化剂的活性部位是为了电解水。本文将FeCoNiCuMn高熵合金（HEA）纳米颗粒沉积在Cu纳米线表面，作为碱水分解的高效电催化剂。采用电化学氧化还原法在泡沫铜（CF）衬底上合成Cu纳米线，然后采用电沉积法将FeCoNiCuMn HEA纳米粒子负载在Cu纳米线表面，形成FeCoNiCuMn/Cu/CF电催化剂。由于铜纳米线的分散性和优异的导电性，催化剂的性能得到了很好的提高。对于析氧反应（OER）和析氢反应（HER），在1.0 M KOH溶液中，过电位仅为200 mV和- 173 mV，电流密度分别为100 mA cm - 2。经过30 h的长周期测试，HEA催化剂的过电位衰减仅为10 mV，表现出优异的稳定性。因此，优化碱性水分解电催化剂的性能，提高催化剂的分散性和电导率是一个很好的方向。
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