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Thermal Evolution and Crystal Structure Features of Cs2SO4 and Cs2Ca3(SO4)4 Sulfates Cs2SO4和Cs2Ca3(SO4)4硫酸盐的热演化和晶体结构特征
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2025-07-23 DOI: 10.1134/S106377452460296X
A. P. Shablinskii, S. V. Demina, Y. P. Biryukov, R. S. Bubnova, M. G. Krzhizhanovskaya, S. K. Filatov
{"title":"Thermal Evolution and Crystal Structure Features of Cs2SO4 and Cs2Ca3(SO4)4 Sulfates","authors":"A. P. Shablinskii,&nbsp;S. V. Demina,&nbsp;Y. P. Biryukov,&nbsp;R. S. Bubnova,&nbsp;M. G. Krzhizhanovskaya,&nbsp;S. K. Filatov","doi":"10.1134/S106377452460296X","DOIUrl":"10.1134/S106377452460296X","url":null,"abstract":"<p>The thermal expansion of two modifications α- and β-Cs<sub>2</sub>SO<sub>4</sub>, as well as the compound Cs<sub>2</sub>Ca<sub>3</sub>(SO<sub>4</sub>)<sub>4</sub>, was studied for the first time by high-temperature powder X-ray diffraction method in the temperature ranges of 25–960 and 25–540°C, respectively. β-Cs<sub>2</sub>SO<sub>4</sub> transforms into the high-temperature α-Cs<sub>2</sub>(SO<sub>4</sub>) modification through a two-phase region in the range of 600–750°C. The thermal expansion of all studied phases is sharply anisotropic: α<sub><i>a</i></sub> = 37.3(10), α<sub><i>b</i></sub> = 36.2(4), α<sub><i>c</i></sub> = 12(5), α<sub><i>V</i></sub> = 85.1(5) at 30°C for β-Cs<sub>2</sub>SO<sub>4</sub>; α<sub><i>a</i></sub> = 55(5), α<sub><i>c</i></sub> = 115(9), α<sub><i>V</i></sub> = 224(12) × 10<sup>–6</sup> °С<sup>–1</sup> at 750°С for α-Cs<sub>2</sub>SO<sub>4</sub>. The thermal expansion coefficients for Cs<sub>2</sub>Ca<sub>3</sub>(SO<sub>4</sub>)<sub>4</sub> are α<sub>11</sub> = 18.8(5), α<sub><i>b</i></sub> = 18.2(5), α<sub>33</sub> = –7.5(2), αβ = –10.6(2), α<sub><i>V</i></sub> = 29.6(9) × 10<sup>–6</sup> °С<sup>–1</sup> at 25°С. The continuity of the polymorphic transformation of Cs<sub>2</sub>SO<sub>4</sub> is shown. It consists in the fact that, with an increase in temperature, the corrugated columns or rods elongated along the <i>c</i> axis in both modifications, consisting of Cs(SO<sub>4</sub>)<sub>6</sub> microblocks, straighten due to the rotation of SO<sub>4</sub> tetrahedra. The interpretation of the anisotropy of the thermal expansion of Cs<sub>2</sub>Ca<sub>3</sub>(SO<sub>4</sub>)<sub>4</sub> is based on the mechanism of rocking polyhedra. A hinge deformation at the level of Ca(SO<sub>4</sub>)<sub>6</sub> microblocks, which leads to a large negative thermal expansion in the α<sub>33</sub> direction, is revealed.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 3","pages":"358 - 368"},"PeriodicalIF":0.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145168467","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
Synthesis and Crystal Structures of (C4H12N2)[Mn(HSeO3)2Cl2] and [(C4N12N2)2Br]2[Mn(HSeO3)2Br2]—New Representatives of the Modular Family of “Layered Hydroselenites” （C4H12N2）[Mn(HSeO3)2Cl2]和[(C4N12N2)2Br]2[Mn(HSeO3)2Br2]的合成及晶体结构——“层状氢亚硒酸盐”模块族新代表
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2025-07-23 DOI: 10.1134/S1063774525600206
V. E. Kireev, D. N. Dmitriev, D. O. Charkin, S. M. Aksenov
{"title":"Synthesis and Crystal Structures of (C4H12N2)[Mn(HSeO3)2Cl2] and [(C4N12N2)2Br]2[Mn(HSeO3)2Br2]—New Representatives of the Modular Family of “Layered Hydroselenites”","authors":"V. E. Kireev,&nbsp;D. N. Dmitriev,&nbsp;D. O. Charkin,&nbsp;S. M. Aksenov","doi":"10.1134/S1063774525600206","DOIUrl":"10.1134/S1063774525600206","url":null,"abstract":"<p>Single crystals of two new complex hydroselenites with organic cations—(C<sub>4</sub>H<sub>12</sub>N<sub>2</sub>)[Mn(HSeO<sub>3</sub>)<sub>2</sub>Cl<sub>2</sub>] (<b>1</b>) and [(C<sub>4</sub>N<sub>12</sub>N<sub>2</sub>)Br]<sub>2</sub>[Mn(HSeO<sub>3</sub>)<sub>2</sub>Br<sub>2</sub>] (<b>2</b>)—were obtained as the products of the reaction of piperazine, selenious acid, and manganese halide in an aqueous medium. The crystal structures of <b>1</b> and <b>2</b> were determined by single-crystal X-ray diffraction analysis; they are characterized by monoclinic symmetry (<b>1</b>: <i>P</i>2<sub>1</sub>/<i>c</i>, <i>a</i> = 9.7557(7) Å, <i>b</i> = 7.3930(5) Å, <i>c</i> = 9.7660(6) Å, β = 116.839(7)°; <b>2</b>: <i>P</i>2<sub>1</sub>/<i>c</i>, <i>a</i> = 14.4093(3) Å, <i>b</i> = 7.3822(1) Å, <i>c</i> = 10.3051(3) Å, β = 101.553(2)°). The crystal structures of both compounds are constructed by alternating layers of the composition [Mn(HSeO<sub>3</sub>)<sub>2</sub><i>X</i><sub>2</sub>]<sup>2–</sup> (<i>X</i> = Cl, Br) and layers formed by piperazinium cations. Compound <b>1</b> is a structural analogue of the previously described compound (C<sub>4</sub>H<sub>12</sub>N<sub>2</sub>)[Cd(HSeO<sub>3</sub>)<sub>2</sub>Cl<sub>2</sub>], while the crystal structure of compound <b>2</b> belongs to a new structural type, is characterized by a modular structure, and contains layers including both piperazinium cations and bromine anions.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 3","pages":"433 - 440"},"PeriodicalIF":0.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145168444","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
Processing and Analysis of Magnetic Force Microscopy Images of Bulk Uniaxial Crystals 大块单轴晶体磁力显微镜图像的处理与分析
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2025-07-23 DOI: 10.1134/S1063774525600085
A. I. Sinkevich, E. M. Semenova, G. G. Dunaeva, A. Yu. Karpenkov, M. B. Lyakhova, S. D. Smetannikova
{"title":"Processing and Analysis of Magnetic Force Microscopy Images of Bulk Uniaxial Crystals","authors":"A. I. Sinkevich,&nbsp;E. M. Semenova,&nbsp;G. G. Dunaeva,&nbsp;A. Yu. Karpenkov,&nbsp;M. B. Lyakhova,&nbsp;S. D. Smetannikova","doi":"10.1134/S1063774525600085","DOIUrl":"10.1134/S1063774525600085","url":null,"abstract":"<p>The images of the magnetic domain structure (DS) stray fields were obtained in the basal plane of Nd<sub>2</sub>Fe<sub>14</sub>B and Y<sub>2</sub>(Fe<sub><i>x</i></sub>Co<span>(_{{1-x}})</span>)<sub>17</sub> (<i>x</i> = 0.18, 0.41) bulk uniaxial crystal samples at different tip–sample lift heights <i>z</i> using a magnetic force microscope. A method for automated evaluation of magnetic force microscopy (MFM) images is proposed. The average number of extrema per unit length (<i>n</i>) was calculated, <i>n</i>(<i>z</i>) dependences were plotted, and an analytical expression for approximating experimental dependences was derived. The <i>n</i><sub>0</sub> values, related to the <i>z</i> = 0 point, were obtained by approximating experimental data with the analytical expression. The values of the average domain width <i>D</i> and domain wall (DW) energy surface density γ were calculated based on the found <i>n</i><sub>0</sub> values.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 3","pages":"491 - 498"},"PeriodicalIF":0.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145167681","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
Transformation Series Parakeldyshite–Keldyshite: Mechanism of Transformation, Chemical Formula Revision, and Crystal Structure of Keldyshite 变形系列：副克尔德石-克尔德石：克尔德石的变形机理、化学式修正和晶体结构
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2025-07-23 DOI: 10.1134/S1063774524602867
T. L. Panikorovskii, G. O. Samburov, A. P. Nikolaev, A. V. Bazai, O. F. Goichuk, I. V. Pekov, S. V. Krivovichev
{"title":"Transformation Series Parakeldyshite–Keldyshite: Mechanism of Transformation, Chemical Formula Revision, and Crystal Structure of Keldyshite","authors":"T. L. Panikorovskii,&nbsp;G. O. Samburov,&nbsp;A. P. Nikolaev,&nbsp;A. V. Bazai,&nbsp;O. F. Goichuk,&nbsp;I. V. Pekov,&nbsp;S. V. Krivovichev","doi":"10.1134/S1063774524602867","DOIUrl":"10.1134/S1063774524602867","url":null,"abstract":"<p>A holotype sample of keldyshite has been studied. It was found to consist of aggregates of partially protonated, Na-deficient parakeldyshite (which is dominant) and keldyshite itself. A series of laboratory experiments on the hydrolysis of parakeldyshite was performed, as a result of which the crystal structure of the keldyshite formed during this process was refined. A refined idealized formula was proposed for it: (Na<span>(square )</span>)ZrSi<sub>2</sub>O<sub>6</sub>(OH). As a result of the protonation of the oxygen atom at the О5 position and formation of strong hydrogen bonds (with an O5…O5 distance of 2.458 Å in keldyshite), a series of hinge transformations occurs, causing a significant distortion of the Zr–Si–O framework within the crystal structure. The existence of the transformation series from parakeldyshite to keldyshite in nature is confirmed. The mechanism of keldyshite formation can be described by the reaction scheme Na<sup>+</sup> + O<sup>2−</sup> → <span>(square )</span> + (OH)<sup>−</sup>. The substitution reaction of parakeldyshite by keldyshite most likely occurs via a transition from single crystal to single crystal.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 3","pages":"410 - 422"},"PeriodicalIF":0.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145167684","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
A New Type of Copper Oxide Cluster in the Crystal Structure of NaCu12(Si2O7)4Cl, a New Representative of the Alkali Copper Disilicate Family 碱铜二硅酸族新代表NaCu12(Si2O7)4Cl晶体结构中的新型氧化铜团簇
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2025-07-23 DOI: 10.1134/S1063774524602843
I. V. Kornyakov, S. V. Krivovichev
{"title":"A New Type of Copper Oxide Cluster in the Crystal Structure of NaCu12(Si2O7)4Cl, a New Representative of the Alkali Copper Disilicate Family","authors":"I. V. Kornyakov,&nbsp;S. V. Krivovichev","doi":"10.1134/S1063774524602843","DOIUrl":"10.1134/S1063774524602843","url":null,"abstract":"<p>A new compound NaCu<sub>12</sub>(Si<sub>2</sub>O<sub>7</sub>)<sub>4</sub>Cl was synthesized by chemical vapor deposition. Using X-ray diffraction analysis, its crystal structure was established as containing 0-dimensional copper oxide clusters Cu<sub>12</sub>O<sub>24</sub> of a new type, which can be described as a truncated tetragonal bipyramid built from CuO<sub>4</sub> square groups, connected by sharing common edges and vertices. The complexes are combined through Si<sub>2</sub>O<sub>7</sub> disilicate groups into a three-dimensional electroneutral framework [Cu<sub>12</sub>(Si<sub>2</sub>O<sub>7</sub>)<sub>4</sub>]<sup>0</sup>, built on the principle of the bcc grid (body-centered cubic lattice). Disordered Na<sup>+</sup> and Cl<sup>–</sup> ions are located in the cavities of the framework. The structure of the 12-nucleated copper oxide clusters is similar to those of the Cu<sub><i>n</i></sub>O<sub>2<i>n</i></sub> polyoxocuprates found in various minerals and inorganic compounds.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 3","pages":"404 - 409"},"PeriodicalIF":0.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145168468","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
Investigation of Subunit Vaccine Candidates against African Swine Fever Virus Derived from Subdomains of the Transmembrane Protein CD2v Using Immunoinformatics and Molecular Dynamics Methods 利用免疫信息学和分子动力学方法研究从跨膜蛋白CD2v亚域衍生的非洲猪瘟候选亚单位疫苗
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2025-07-23 DOI: 10.1134/S1063774524602697
A. S. Ivanovsky, V. I. Timofeev, A. A. Chernyavsky, A. A. Tulenev, Yu. V. Kordonskaya, M. A. Marchenkova, Yu. V. Pisarevsky, Yu. A. Dyakova
{"title":"Investigation of Subunit Vaccine Candidates against African Swine Fever Virus Derived from Subdomains of the Transmembrane Protein CD2v Using Immunoinformatics and Molecular Dynamics Methods","authors":"A. S. Ivanovsky,&nbsp;V. I. Timofeev,&nbsp;A. A. Chernyavsky,&nbsp;A. A. Tulenev,&nbsp;Yu. V. Kordonskaya,&nbsp;M. A. Marchenkova,&nbsp;Yu. V. Pisarevsky,&nbsp;Yu. A. Dyakova","doi":"10.1134/S1063774524602697","DOIUrl":"10.1134/S1063774524602697","url":null,"abstract":"<p>African swine fever (ASF) has become a global threat to the pork industry, thus representing a great economic concern. A theoretical comparison of subunit vaccine candidates based on the transmembrane protein CD2v of the ASF virus was performed. Three outer-membrane subdomains of CD2v were evaluated using immunoinformatics, structure prediction, and molecular dynamics simulation methods. All candidates were shown to be non-toxic, non-allergenic and can induce a stable immune response, including the long-term antibody production. The subdomain А stands out as the most promising candidate due to its high immunogenicity despite potential difficulties in the expression in <i>Escherichia</i> <i>coli</i>. The immunomodulation confirmed the activation of both primary and secondary immune responses. An analysis of the structural stability showed the reliability of the candidates under physiological conditions. The study provides a theoretical basis for the further experimental development of subunit vaccines against ASF, combining the safety and efficacy.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 3","pages":"478 - 481"},"PeriodicalIF":0.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145168446","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
Development of Subunit Vaccine Candidate for Prevention of Dengue Fever Using Immunoinformatics Methods 利用免疫信息学方法研制登革热亚单位候选疫苗
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2025-07-23 DOI: 10.1134/S1063774524602600
A. A. Tulenev, V. I. Timofeev, A. A. Chernyavsky, A. S. Ivanovsky, Yu. V. Kordonskaya, Yu. V. Pisarevsky, Yu. A. Dyakova
{"title":"Development of Subunit Vaccine Candidate for Prevention of Dengue Fever Using Immunoinformatics Methods","authors":"A. A. Tulenev,&nbsp;V. I. Timofeev,&nbsp;A. A. Chernyavsky,&nbsp;A. S. Ivanovsky,&nbsp;Yu. V. Kordonskaya,&nbsp;Yu. V. Pisarevsky,&nbsp;Yu. A. Dyakova","doi":"10.1134/S1063774524602600","DOIUrl":"10.1134/S1063774524602600","url":null,"abstract":"<p>A vaccine prototype against dengue virus was designed based on the analysis of the outer-membrane domains of the dengue virus capsid protein. In order to predict the epitope structures, the three-dimensional structures of the domains were modeled using the AlphaFold2 artificial intelligence system. The retention of the structural stability of all studied subdomains was demonstrated by molecular dynamics simulations of vaccine candidates using the Gromacs-2023 program package. The ability of the vaccine candidate to induce a pronounced primary cell immune response and a stable secondary immune response was predicted with the C-IMMSIMM server.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 3","pages":"470 - 477"},"PeriodicalIF":0.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145167686","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
Accounting for the Background in a Neutron Experiment with a 2D Position-Sensitive Detector 二维位置敏感探测器中子实验的背景计算
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2025-07-23 DOI: 10.1134/S1063774525600449
N. N. Isakova, A. I. Kalyukanov, I. P. Makarova, V. T. Em
{"title":"Accounting for the Background in a Neutron Experiment with a 2D Position-Sensitive Detector","authors":"N. N. Isakova,&nbsp;A. I. Kalyukanov,&nbsp;I. P. Makarova,&nbsp;V. T. Em","doi":"10.1134/S1063774525600449","DOIUrl":"10.1134/S1063774525600449","url":null,"abstract":"<p>A methodology for measuring and taking into account the background in a single-crystal neutron experiment with a position-sensitive detector is proposed. This methodology makes it possible to increase the ratio of integrated intensities to the standard deviation <i>I</i>/σ(<i>I</i>) for diffraction reflections and thereby supplement the experimental dataset with weak reflections that previously did not meet the condition <i>I</i>/σ(<i>I</i>) &gt; 3 and were not taken into account in crystallographic calculations. The methodology was tested on experimental data during structural studies of Cs<sub>4</sub>(HSO<sub>4</sub>)<sub>3</sub>(H<sub>2</sub>PO<sub>4</sub>) crystals on the MOND diffractometer at the IR-8 reactor of the National Research Centre “Kurchatov Institute.”</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 3","pages":"341 - 349"},"PeriodicalIF":0.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145167687","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
Transformation Single Crystal ↔ Single Crystal in K0.945Rb0.055NO3 K0.945Rb0.055NO3中的变换单晶↔单晶
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2025-07-23 DOI: 10.1134/S106377452460193X
R. B. Bayramli, E. V. Nasirov, I. M. Magarramov, V. I. Nasirov, U. S. Abdurahmanova
{"title":"Transformation Single Crystal ↔ Single Crystal in K0.945Rb0.055NO3","authors":"R. B. Bayramli,&nbsp;E. V. Nasirov,&nbsp;I. M. Magarramov,&nbsp;V. I. Nasirov,&nbsp;U. S. Abdurahmanova","doi":"10.1134/S106377452460193X","DOIUrl":"10.1134/S106377452460193X","url":null,"abstract":"<p>The results of microscopic and X-ray studies of polymorphic transformations II ↔ I in K<sub>0.945</sub>Rb<sub>0.055</sub>NO<sub>3</sub> are discussed. It is shown that the transformations II ↔ I in the studied crystal are enantiotropic in nature and occur with the formation and growth of nuclei of the daughter modification inside the matrix. The equilibrium temperature between the II and I modifications is <i>Т</i><sub>0</sub> = 455 ± 0.5 K. It is determined that in K<sub>0.945</sub>Rb<sub>0.055</sub>NO<sub>3</sub> the transformation II ↔ I is of a single crystal–single crystal nature.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 3","pages":"510 - 514"},"PeriodicalIF":0.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145167962","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
Crystal Structures of the PdBi Polymorphic Modifications from In Situ High-Temperature Single-Crystal X-ray Diffraction Data 从原位高温单晶x射线衍射数据分析PdBi多晶修饰的晶体结构
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2025-07-23 DOI: 10.1134/S1063774524602983
O. V. Karimova, A. A. Zolotarev, A. A. Mezhueva, L. A. Ivanova, D. A. Chareev
{"title":"Crystal Structures of the PdBi Polymorphic Modifications from In Situ High-Temperature Single-Crystal X-ray Diffraction Data","authors":"O. V. Karimova,&nbsp;A. A. Zolotarev,&nbsp;A. A. Mezhueva,&nbsp;L. A. Ivanova,&nbsp;D. A. Chareev","doi":"10.1134/S1063774524602983","DOIUrl":"10.1134/S1063774524602983","url":null,"abstract":"<p>The transformation of the PdBi compound at high temperatures has been studied using in situ high-temperature single-crystal X-ray diffraction. New data on the crystal structure of the high-temperature PdBi modification have been obtained. The PdBi structure at <i>T</i> = 293, 373, 423, and 473 K is orthorhombic (sp. gr. <i>Cmc</i>2<sub>1</sub>) with the lattice parameters <i>a</i> = 8.7160(3) Å, <i>b</i> = 7.2031(3) Å, <i>c</i> = 10.6631(4) Å, <i>V</i> = 669.45(4) Å<sup>3</sup>, and <i>Z</i> = 16 (293 K). Upon further heating, a phase transition to the high-temperature modification occurs. The PdBi structure at <i>T</i> = 523 and 573 K has been solved in the orthorhombic sp. gr. <i>Cmcm</i>, <i>a</i> = 3.6162(3) Å, <i>b</i> = 10.6446(8) Å, <i>c</i> = 4.4208(4) Å, <i>V</i> = 170.17(3) Å<sup>3</sup>, and <i>Z</i> = 4 (523 K).</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"70 3","pages":"423 - 432"},"PeriodicalIF":0.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145167963","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}
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