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Synthesis and Crystal Structure of Double Perovskite of Nominal Composition PbMn1/2Nb1/2O3 PbMn1/2Nb1/2O3双钙钛矿的合成与晶体结构
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-06-29 DOI: 10.1134/S1063774525601996
A. A. Levin, T. A. Smirnova, S. G. Lushnikov
{"title":"Synthesis and Crystal Structure of Double Perovskite of Nominal Composition PbMn1/2Nb1/2O3","authors":"A. A. Levin,&nbsp;T. A. Smirnova,&nbsp;S. G. Lushnikov","doi":"10.1134/S1063774525601996","DOIUrl":"10.1134/S1063774525601996","url":null,"abstract":"<p>Double perovskite crystals of nominal composition PbMn<sub>1/2</sub>Nb<sub>1/2</sub>O<sub>3</sub> were grown by spontaneous crystallization. Their structure has been studied by X-ray diffraction on a powder prepared by grinding crystals. According to the results of the Rietveld structure analysis, the powder includes phases of perovskite Ph1 (~75.5 wt %) and Ph2 (~21.3 wt %) with close parameters of cubic unit cells 4.0269(1) and 4.0163(3) Å (space group <span>(Pmbar {3}m)</span> (221)) with compositions Pb<sub>1.000(4)</sub>Mn<sub>0.54(2)</sub>Nb<sub>0.46(2)</sub>O<sub>3</sub> and Pb<sub>1.00(1)</sub>Mn<sub>0.32(5)</sub>Nb<sub>0.68(5)</sub>O<sub>3</sub>, respectively, and the impurity phase of PbO (~3.2 wt %, space group <i>P</i>4/<i>nmm</i> (129)). The Pb atoms in both phases Ph1 and Ph2 are disordered by eight equivalent closely spaced Wyckoff positions 8<i>g</i> (<i>x</i>, <i>x</i>, <i>x</i>) in the direction [111].</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 2","pages":"199 - 212"},"PeriodicalIF":0.5,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Integrative Study of the Structural Organization of Nicking Endonuclease Nt.BspD6I in Solution and Its Interaction with DNA niking核酸内切酶Nt.BspD6I在溶液中的结构组织及其与DNA相互作用的综合研究
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-06-29 DOI: 10.1134/S1063774526601176
R. I. Artyukh, P. V. Konarev, M. V. Petoukhov, G. S. Peters, A. K. Yunusova
{"title":"Integrative Study of the Structural Organization of Nicking Endonuclease Nt.BspD6I in Solution and Its Interaction with DNA","authors":"R. I. Artyukh,&nbsp;P. V. Konarev,&nbsp;M. V. Petoukhov,&nbsp;G. S. Peters,&nbsp;A. K. Yunusova","doi":"10.1134/S1063774526601176","DOIUrl":"10.1134/S1063774526601176","url":null,"abstract":"<p>The oligomeric composition of nicking endonuclease Nt.BspD6I (nickase) was studied by small-angle X-ray scattering (SAXS). The obtained results were confirmed by native electrophoresis. An analysis of the SAXS data demonstrated the presence of monomers, dimers, and trimers in solution. The volume fractions of dimers and trimers increase with an increase in the concentration of the enzyme. The structures of the nickase homodimers and the nickase complex with DNA were refined by the molecular docking and molecular dynamics simulations. The homodimer interface includes amino acid residues of the N-domain of one nickase molecule and the C-domain of another molecule. Studies of the step of the nickase binding to the recognition site demonstrated that the position of the cleaved phosphodiester bond is distant from the active site of nickase. These results open up new possibilities for suppressing the nickase oligomerization and for the subsequent crystallization of the nickase–DNA complex.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 2","pages":"227 - 236"},"PeriodicalIF":0.5,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correlation between the Structure and Optical Properties of Dye-Sensitized Fe- and Al–Co-doped Zinc Oxide Films 染料敏化铁、铝共掺杂氧化锌薄膜结构与光学性能的关系
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-06-29 DOI: 10.1134/S1063774526600079
A. A. Karmanov, N. D. Yakushova, I. A. Gubich, A. S. Komolov
{"title":"Correlation between the Structure and Optical Properties of Dye-Sensitized Fe- and Al–Co-doped Zinc Oxide Films","authors":"A. A. Karmanov,&nbsp;N. D. Yakushova,&nbsp;I. A. Gubich,&nbsp;A. S. Komolov","doi":"10.1134/S1063774526600079","DOIUrl":"10.1134/S1063774526600079","url":null,"abstract":"<p>A simple sol–gel method for the synthesis of ZnO films co-doped with Fe and Al to a total concentration of 6 at % has been developed. The possibility of producing films sensitized with indigo carmine and methyl orange, on which dye adsorption is determined by the dopant content, has been demonstrated. The introduction of dopants has been shown to decrease the optical band gap while simultaneously increasing the Urbach tail energy. Dye adsorption has been shown to provide control over the band structure parameters of the films, as well as to expand the efficiently usable spectral range of emission for photocatalytic and photoelectrochemical applications. A complex non-monotonic dependence of the optical band gap and the Urbach tail energy on the dopant concentration and the dye type is revealed.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 2","pages":"314 - 323"},"PeriodicalIF":0.5,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Dissymmetrization in Eudialyte-Group Minerals. IX: Crystal Chemical Features of High-Manganese Variety of Ikranite within the P3 Model 易溶物群矿物中的不对称现象。九：P3模型中高锰品种铁榴石的晶体化学特征
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-06-29 DOI: 10.1134/S1063774525601649
R. K. Rastsvetaeva, V. M. Gridchina, N. V. Chukanov, S. M. Aksenov
{"title":"Dissymmetrization in Eudialyte-Group Minerals. IX: Crystal Chemical Features of High-Manganese Variety of Ikranite within the P3 Model","authors":"R. K. Rastsvetaeva,&nbsp;V. M. Gridchina,&nbsp;N. V. Chukanov,&nbsp;S. M. Aksenov","doi":"10.1134/S1063774525601649","DOIUrl":"10.1134/S1063774525601649","url":null,"abstract":"<p>—The crystal structure of a high-manganese variety of the eudialyte-group mineral ikranite has been studied. It is distinguished from original ikranite (Na,H<sub>3</sub>O)<sub>15</sub>(Ca,Mn,<i>REE</i>)<sub>6</sub>Fe<span>(_{2}^{{3 + }})</span>Zr<sub>3</sub>(<span>(square )</span>,Zr)(<span>(square )</span>,Si)Si<sub>24</sub>O<sub>66</sub>(O,OH)<sub>6</sub>Cl⋅ <i>n</i>H<sub>2</sub>O (<i>n</i> = 2–3) by Mn<sup>3+</sup> admixture and some structural features. The trigonal unit-cell parameters of ikranite-Mn<sup>3+</sup> are <i>a</i> = 14.1872(1) Å, <i>c</i> = 30.11654(2) Å, <i>V</i> = 5249.60(6) Å<sup>3</sup>. The crystal structure was refined in space group <i>Р</i>3 (166 independent positions, <i>R</i> = 0.046, 4829 independent reflections with <i>F</i> &gt; 3σ(<i>F</i>)).</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 2","pages":"213 - 220"},"PeriodicalIF":0.5,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Luminescence of β-Ga2O3 Ceramics β-Ga2O3陶瓷的发光特性
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-06-29 DOI: 10.1134/S1063774525601959
N. L. Aluker, B. P. Aduev, A. S. Artamonov, M. Kh. Gadzhiev, A. E. Muslimov, A. S. Tyuftyaev, M. V. Il’ichev, V. M. Kanevskii, D. R. Nurmukhametov
{"title":"Luminescence of β-Ga2O3 Ceramics","authors":"N. L. Aluker,&nbsp;B. P. Aduev,&nbsp;A. S. Artamonov,&nbsp;M. Kh. Gadzhiev,&nbsp;A. E. Muslimov,&nbsp;A. S. Tyuftyaev,&nbsp;M. V. Il’ichev,&nbsp;V. M. Kanevskii,&nbsp;D. R. Nurmukhametov","doi":"10.1134/S1063774525601959","DOIUrl":"10.1134/S1063774525601959","url":null,"abstract":"<p>The results of a study of the photoluminescence characteristics of β-Ga<sub>2</sub>O<sub>3</sub> ceramic samples synthesized by plasma thermal spraying on a sapphire substrate are presented. The photoluminescence spectra of the initial powder and the synthesized ceramics, upon excitation in the region of interband transitions, exhibit luminescence peaking at 430 nm and lasting for milliseconds. We attribute this luminescence to a triplet-singlet transition at the <i>F</i>-center. After high-temperature treatment of the synthesized ceramics, the intensity of this luminescence decreases, and the luminescence of chromium <i>R</i> lines in the 693 nm region increases, against a background of broadband emission at 680–740 nm with a tail extended to 850 nm. High-temperature annealing leads to possible recharging of trace amounts of variable-valence impurities; changes in the coupling of impurity ions with the environment, the degree of which depends on the fractional size of the synthesized ceramic; and changes in the ratio of impurity and structural <i>F</i>-type defects in the ceramic. This leads to the formation of a new configuration of metastable levels in the band gap and manifests itself in luminescence. Laser irradiation was used as a model to monitor the kinetics of the high-temperature treatment process. The research is focused on the potential use of ceramics as luminescent materials.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 2","pages":"290 - 297"},"PeriodicalIF":0.5,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336859","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computer Simulation of Rare-Earth Molybdate Crystals of the R5Mo3O16 Family: II. Effect of Anion Sublattice Disorder on Ion Transport in Nd5Mo3O16±δ R5Mo3O16族稀土钼酸盐晶体的计算机模拟[j]。阴离子亚晶格紊乱对Nd5Mo3O16±δ离子输运的影响
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-06-29 DOI: 10.1134/S1063774525602035
A. K. Ivanov-Schitz
{"title":"Computer Simulation of Rare-Earth Molybdate Crystals of the R5Mo3O16 Family: II. Effect of Anion Sublattice Disorder on Ion Transport in Nd5Mo3O16±δ","authors":"A. K. Ivanov-Schitz","doi":"10.1134/S1063774525602035","DOIUrl":"10.1134/S1063774525602035","url":null,"abstract":"<p>Molecular dynamics simulation was used to study ion transport processes in neodymium molybdate Nd<sub>5</sub>Mo<sub>3</sub>O<span>(_{{16 pm delta }})</span> crystals with various types of defects. In oxygen-deficient samples, the carriers are anions in the O1-type positions. When additional oxygen ions are introduced into O4-type positions, the transport occurs due to O2-type anions, while when additional oxygen ions are introduced into O5-type positions, O2- and O5-type anions participate in transport processes. Anion jumps can occur over short distances of approximately 1 Å, as well as over distances of 2.3–2.7 Å. In some cases, ion movement takes the form of successive jumps with a total displacement of ~4–6 Å.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 2","pages":"247 - 255"},"PeriodicalIF":0.5,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336734","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Free Energy Flows during Crystal Growth 晶体生长过程中的自由能量流动
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-06-29 DOI: 10.1134/S1063774525601923
V. I. Rakin
{"title":"Free Energy Flows during Crystal Growth","authors":"V. I. Rakin","doi":"10.1134/S1063774525601923","DOIUrl":"10.1134/S1063774525601923","url":null,"abstract":"<p>According to the second law of thermodynamics, the face of a growing crystal is always subject to total adsorption of impurities. Certain free energy fluctuations, capable of causing impurity desorption from the crystal face, allow building particles to temporarily attach to the kinks of dislocation growth steps. In a concentrated, supersaturated solution, fluctuations in the Gibbs free energy can create relatively long-lived transition-state clusters, which also function as impurities in the adsorbed state. It is possible to select a time interval during which the growth of a crystal face satisfies the conditions of the limit theorem of probability theory on the sum of random variables in a random number, according to which the probability density of the growth of a crystalline layer of a substance on a crystal face is described by an exponential function. This is how the transition from an equilibrium system, in which entropy fluctuations can be considered a reversible phenomenon, to a nonequilibrium system with an arrow of time occurs.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 2","pages":"339 - 345"},"PeriodicalIF":0.5,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Simulation of PbWO4–PbMoO4 Solid Solutions by the Method of Interatomic Potentials 原子间电位法模拟PbWO4-PbMoO4固溶体
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-06-29 DOI: 10.1134/S106377452560190X
V. B. Dudnikova, N. N. Eremin
{"title":"Simulation of PbWO4–PbMoO4 Solid Solutions by the Method of Interatomic Potentials","authors":"V. B. Dudnikova,&nbsp;N. N. Eremin","doi":"10.1134/S106377452560190X","DOIUrl":"10.1134/S106377452560190X","url":null,"abstract":"<p>The PbW<span>(_{{1-x}})</span>Mo<sub><i>x</i></sub>O<sub>4</sub> solid solutions were simulated by the method of empirical interatomic potentials. The mixing functions of the volume and the enthalpy show deviations from the additivity, indicating that the solid solution is non-ideal. The investigation of the local environment of the ions demonstrated that the size of PbО<sub>8</sub> polyhedra increases with increasing molybdenum content in the solid solution, and these polyhedra are significantly distorted in intermediate compositions. The МоО<sub>4</sub> and WO<sub>4</sub> tetrahedra are more stable; however, their sizes also slightly decrease with increasing concentration of molybdenum, and these tetrahedra are also distorted in intermediate compositions. The changes in the local structure of the solid solutions lead to changes in their properties compared to those of the initial components, and the distortions of the polyhedra may improve the spectroscopic properties of activators involved in these solid solutions.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 2","pages":"180 - 187"},"PeriodicalIF":0.5,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Thermomagnetic Phenomena in Thin Ferromagnetic Films 铁磁薄膜中的热磁现象
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-06-29 DOI: 10.1134/S106377452660119X
M. V. Dorokhin, O. V. Vikhrova, P. B. Demina, I. V. Erofeeva, A. V. Kudrin, Yu. M. Kuznetsov, V. P. Lesnikov, E. I. Malysheva
{"title":"Thermomagnetic Phenomena in Thin Ferromagnetic Films","authors":"M. V. Dorokhin,&nbsp;O. V. Vikhrova,&nbsp;P. B. Demina,&nbsp;I. V. Erofeeva,&nbsp;A. V. Kudrin,&nbsp;Yu. M. Kuznetsov,&nbsp;V. P. Lesnikov,&nbsp;E. I. Malysheva","doi":"10.1134/S106377452660119X","DOIUrl":"10.1134/S106377452660119X","url":null,"abstract":"<p>The results of an analysis of the anomalous thermomagnetic Nernst–Ettingshausen effect in diluted magnetic semiconductors are reported. The fundamental relationships determining the effect’s amplitude and its dependence on the external magnetic field are considered. Analogies between the anomalous Nernst–Ettingshausen effect and the anomalous Hall effect are drawn. It is shown that a combined study and analysis of these phenomena allows for obtaining more detailed information about the nature of ferromagnetic ordering in thin films of a diluted magnetic semiconductor than when using either method separately. Studies of the anomalous phenomena near the Curie point of diluted magnetic semiconductors of the (<i>A</i><sub>3</sub>, Fe)B<sub>5</sub> and (Ga, Mn)As types have been performed.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 2","pages":"272 - 280"},"PeriodicalIF":0.5,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Microstructure of Powders and Dense Ceramics of Multicomponent Complex Oxides of the Garnet Structure, Studied by Electron Microscopy Methods 石榴石结构多组分复合氧化物粉体及致密陶瓷的微观结构研究
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-06-29 DOI: 10.1134/S1063774525601844
V. V. Dubov, P. S. Sokolov, D. E. Lelekova, R. R. Saifutyarov, N. M. Rodionov, I. S. Pavlov, A. L. Golovin, A. L. Vasiliev
{"title":"Microstructure of Powders and Dense Ceramics of Multicomponent Complex Oxides of the Garnet Structure, Studied by Electron Microscopy Methods","authors":"V. V. Dubov,&nbsp;P. S. Sokolov,&nbsp;D. E. Lelekova,&nbsp;R. R. Saifutyarov,&nbsp;N. M. Rodionov,&nbsp;I. S. Pavlov,&nbsp;A. L. Golovin,&nbsp;A. L. Vasiliev","doi":"10.1134/S1063774525601844","DOIUrl":"10.1134/S1063774525601844","url":null,"abstract":"<p>Scanning and transmission electron microscopy were used to study the properties of hydroxycarbonate precursors of Gd, Y, Lu, Ce, Yb, Al, and Ga, as well as the resulting garnet-type oxide powders and ceramic materials. The precursors and oxide powders were synthesized by coprecipitation from solutions followed by heat treatment. The ceramics were produced by uniaxial pressing and sintering in an oxygen atmosphere at 1720°C without applying pressure. It was found that the chosen synthesis method yields powders with uniform microstructure, chemical, and phase composition, suitable for the production of ceramic materials with a linear optical transmittance of approximately 60%.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 2","pages":"281 - 289"},"PeriodicalIF":0.5,"publicationDate":"2026-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","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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