Acta crystallographica Section B, Structural science, crystal engineering and materials最新文献_第9页

Incommensurate structures and radiation damage in Rb₂V₃O₈ and K₂V₃O₈ mixed-valence vanadate fresnoites. Rb2V3O8和K2V3O8混合价钒酸盐fresnoite的不匹配结构和辐射损伤。

IF 1.9 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2023-04-01 DOI: 10.1107/S2052520623000999

Andrzej Grzechnik, Vaclav Petříček, Dmitry Chernyshov, Charles McMonagle, Tobias Geise, Hend Shahed, Karen Friese

{"title":"Incommensurate structures and radiation damage in Rb2V3O8 and K2V3O8 mixed-valence vanadate fresnoites.","authors":"Andrzej Grzechnik, Vaclav Petříček, Dmitry Chernyshov, Charles McMonagle, Tobias Geise, Hend Shahed, Karen Friese","doi":"10.1107/S2052520623000999","DOIUrl":"https://doi.org/10.1107/S2052520623000999","url":null,"abstract":"The structures and phase transitions to incommensurate structures in Rb2V3O8 and K2V3O8 mixed-valence vanadate fresnoites are studied with synchrotron single-crystal diffraction at low temperatures and ambient pressure. Although mixed satellite reflections are absent, the modulated structure of K2V3O8 below 115 K is better described in (3 + 2)- than in (3 + 1)-dimensional space. The geometries of the VO4 and VO5 building units are rigid and it is mainly slight rotations of these polyhedra and small variation of the intermediate K-O distances that are modulated. Prolonged exposure to the high-brilliance synchrotron beam suppresses the incommensurate phase. The previously postulated phase transition to the incommensurate phase in Rb2V3O8 at 270 K was not observed. One of the reasons could be that the intense radiation also affects the modulation in this material. Strategies to collect and analyse single-crystal diffraction data measured with very intense synchrotron radiation using modern low-noise pixel area detectors are discussed.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2023-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10088480/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9293885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Conductivity, its anisotropy and changes as a manifestation of the features of the atomic and real structures of superprotonic [K_1-x(NH₄)_x]₃H(SO₄)₂ crystals. 电导率及其各向异性及其变化是超质子[K1-x(NH4)x]3H(SO4)2晶体原子结构和实际结构特征的表现。

IF 1.9 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2023-02-01 DOI: 10.1107/S2052520622011751

Elena Selezneva, Irina Makarova, Radmir Gainutdinov, Alla Tolstikhina, Inna Malyshkina, Nikolai Somov, Evgeniy Chuprunov

{"title":"Conductivity, its anisotropy and changes as a manifestation of the features of the atomic and real structures of superprotonic [K1-x(NH4)x]3H(SO4)2 crystals.","authors":"Elena Selezneva, Irina Makarova, Radmir Gainutdinov, Alla Tolstikhina, Inna Malyshkina, Nikolai Somov, Evgeniy Chuprunov","doi":"10.1107/S2052520622011751","DOIUrl":"https://doi.org/10.1107/S2052520622011751","url":null,"abstract":"Single crystals of [K1-x(NH4)x]3H(SO4)2 (x ≥ 0.57) grown in the K3H(SO4)2-(NH4)3H(SO4)2-H2O water-salt system are studied. The atomic structure including H atoms was determined at room temperature using X-ray structural analysis. [K1-x(NH4)x]3H(SO4)2 (x ≥ 0.57) crystals have trigonal symmetry and disordered hydrogen-bond networks at ambient conditions similar to the high-temperature phases of K3H(SO4)2, (NH4)3H(SO4)2 and other superprotonic compounds M3H(AO4)2. Impedance measurements performed on single crystals show high values of conductivity characteristic for superprotonic phases. Using the methods of impedance spectroscopy and atomic force microscopy, a significant anisotropy of the conductivity of crystals has been detected. It was also shown that there is a qualitative correlation of bulk and local conductivity measured for samples of the same composition and orientation at room temperature, which is due to the peculiarities of their crystal structure.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10663481","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A rod- and tessellation-based comparative analysis of polymorphic and structurally-invariant molecular crystals: application to sulfathiazole and 2-benzyl-5-benzylidenecyclopentanones. 基于棒状和镶嵌状的多晶和结构不变分子晶体的比较分析:应用于磺胺噻唑和2-苄基-5-苄基环戊酮。

IF 1.9 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2023-02-01 DOI: 10.1107/S205252062201160X

Noel W Thomas, David S Hughes

{"title":"A rod- and tessellation-based comparative analysis of polymorphic and structurally-invariant molecular crystals: application to sulfathiazole and 2-benzyl-5-benzylidenecyclopentanones.","authors":"Noel W Thomas, David S Hughes","doi":"10.1107/S205252062201160X","DOIUrl":"https://doi.org/10.1107/S205252062201160X","url":null,"abstract":"A rationalization of the alternative crystal structures adopted by a given molecular compound or by a set of substitutionally related molecular compounds is provided by reference to the five known polymorphs of sulfathiazole and 16 substituted 2-benzyl-5-benzylidene cyclopentanones (BBCPs), respectively. Two-dimensional (2D) packing fractions (ϕ2D) take space-group symmetry into account, with a clear demarcation of closed-packed zones (CPZ) and molecular junction zones (JZ) in all Z' = 1 structures. Representation of the molecules as two linked rods allows a concise treatment of conformation and rapid visualization of crystal packing. Combined with calculations of intermolecular potential energies, the rod method provides insight into the stabilization mechanisms of alternative polymorphs. In sulfathiazole, the primary factor is to obtain satisfactory hydrogen bonding, with close packing a secondary consideration. In BBCP derivatives, by comparison, close packing is the primary mechanism of stabilization. Whereas the 2D structures arising in CPZ can be analysed as tessellations of molecular-based cells, a method based on 2D Dirichlet cells is required for the JZ. These are calculated from the centroids of the molecular envelopes in high-symmetry planes. It is shown that these centroid coordinates, when combined with space-group symmetry and unit cell coordinates, provide a concise parameterization of all structures containing JZ. It is anticipated that this parameterization may be exploited to predict such crystal structures from powder diffraction data.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10663483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Elucidation of molecular crystals with one-, two- or three-dimensional geometrical models. 用一、二或三维几何模型阐明分子晶体。

IF 1.9 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2023-02-01 DOI: 10.1107/S2052520623000203

Vladislav A Blatov

引用次数: 0

Molecular structure of two copper complexes with pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domains single-crystal X-ray diffraction. Addendum. 当粉末x射线衍射辅助多畴单晶x射线衍射时，两种铜与诺氟沙星和替硝唑配合物的分子结构。附录。

IF 1.9 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2023-02-01 DOI: 10.1107/S205252062201157X

Gloria Elena Tobón Zapata, Dina Marcela Martínez Cardona, Gustavo Alberto Echeverría, Oscar Enrique Piro

引用次数: 0

Comparative study of the short-range structure of α-V₂O₅, α-TeO₂ and xV₂O₅-(100 - x)TeO₂ glasses using X-ray diffraction, Rietveld analysis and reverse Monte Carlo simulations. 利用x射线衍射、Rietveld分析和反向蒙特卡罗模拟对α-V2O5、α-TeO2和xV2O5-(100 - x)TeO2玻璃的近程结构进行了比较研究。

IF 1.9 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2023-02-01 DOI: 10.1107/S2052520622011581

Navjot Kaur, Atul Khanna, Puneet Kaur, M N Singh, A K Sinha

{"title":"Comparative study of the short-range structure of α-V2O5, α-TeO2 and xV2O5-(100 - x)TeO2 glasses using X-ray diffraction, Rietveld analysis and reverse Monte Carlo simulations.","authors":"Navjot Kaur, Atul Khanna, Puneet Kaur, M N Singh, A K Sinha","doi":"10.1107/S2052520622011581","DOIUrl":"https://doi.org/10.1107/S2052520622011581","url":null,"abstract":"Vanadium-tellurite glasses, tetragonal TeO2 and orthorhombic V2O5 crystalline samples were characterized for their atomic structure properties by synchrotron X-ray diffraction, pair distribution function analysis, reverse Monte Carlo simulations (RMC) and Rietveld analysis. The pair correlation function, G(r), of V2O5 shows the first peak at 1.61 Å. G(r) of TeO2 shows three peaks at 1.57, 2.13 and 2.88 Å due to Te-O linkages of three different lengths, whereas the Te-Te atomic pair correlation shows a peak at 3.85 Å. The average coordination number of V with O in crystalline V2O5 is 4.39 while that of Te with O in crystalline TeO2 is 3.71. G(r) of the vanadium tellurite glass shows the first peak at 1.90 Å due to overlapping Te-O and V-O atomic pair correlations. The RMC analysis on diffraction data of glasses found that the V-O coordination number is in the range 5.27-5.59 and the Te-O coordination number is 5.39-5.67. However, it is found that these coordination numbers cannot be clearly defined due to short-range disorder.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10663479","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of nano-SiC doping on the structure and superconducting properties of Mg(B_1-xC_x)₂. 纳米sic掺杂对Mg(B1-xCx)2结构和超导性能的影响

IF 1.9 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2023-02-01 DOI: 10.1107/S205252062201191X

M Melone, M T Malachevsky, C E Sobrero, H Troiani, A Serquis

引用次数: 0

(Na,Li)₃(Cl,OH)[Cu₃OAl(PO₄)₃]: a first salt-inclusion aluminophosphate oxocuprate with a new type of crystal structure. (Na,Li)3(Cl,OH)[Cu3OAl(PO4)3]:第一种具有新型晶体结构的盐包合型磷酸铝氧化盐。

IF 1.9 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2023-02-01 DOI: 10.1107/S2052520622011696

Olga V Yakubovich, Galina V Kiriukhina, Sergey V Simonov, Anatoly S Volkov, Olga V Dimitrova

{"title":"(Na,Li)3(Cl,OH)[Cu3OAl(PO4)3]: a first salt-inclusion aluminophosphate oxocuprate with a new type of crystal structure.","authors":"Olga V Yakubovich, Galina V Kiriukhina, Sergey V Simonov, Anatoly S Volkov, Olga V Dimitrova","doi":"10.1107/S2052520622011696","DOIUrl":"https://doi.org/10.1107/S2052520622011696","url":null,"abstract":"The synthesis and characterization of a first salt-inclusion aluminophosphate oxocuprate, (Na,Li)3(Cl,OH)[Cu3OAl(PO4)3], obtained as single crystals, is reported. A novel phase, with a strongly pseudo-orthorhombic structure, is described as a monoclinic crystal structure established by the study of a pseudomerohedric microtwin. It was investigated using scanning electron microscopy, microprobe analysis and low-temperature X-ray diffraction. The composite crystal structure represents an original framework assembled from Cu-centered polyhedra, AlO6 octahedra and PO4 tetrahedra with channels, which incorporate the Na/Li salt component [(Na,Li)3(Cl,OH)]2+ that ensures electroneutrality of the compound. Layers of strongly corrugated chains of Cu-centered octahedra with shared edges and linked by PO4 tetrahedra are shown to be topologically identical with the layers also built from Cu-centered polyhedra and AsO4/VO4 tetrahedra forming the crystal structure of a fumarolic mineral aleutite, (M0.5Cl)[Cu5O2(AsO4)(VO4)] [Siidra et al. (2019). MinMag, 83, 847-853]. `Sawtooth chains' and pairs of Cu-centered octahedra inherent in the title structure may be of interest in solid-state physics, engaging studies in the field of low-dimensional and frustrated magnetism.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10663482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Pyrite contact twins. 黄铁矿接触孪晶。

IF 1.9 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2023-02-01 DOI: 10.1107/S2052520622011714

Yves Moëlo, Massimo Nespolo, François Farges

{"title":"Pyrite contact twins.","authors":"Yves Moëlo, Massimo Nespolo, François Farges","doi":"10.1107/S2052520622011714","DOIUrl":"https://doi.org/10.1107/S2052520622011714","url":null,"abstract":"Two examples of contact twins in pyrite from Peru are described. The first one, from Pasto Bueno ore deposit, shows the pyritohedron {120} as principal form, accompanied by the {111} octahedron and {100} cube as secondary forms, giving a lenticular aspect. (111) is the composition plane, and the twin operation is any one of the three binary axes ⟨110⟩ within this plane. The second one (unknown ore deposit) presents two forms, the octahedron {111} and the pyritohedron {120}; the two crystals in the twin are elongated along [101] and [011], respectively, producing a V profile. It is a reflection twin where the twin plane (110) coincides with the composition plane. These twins are by merohedry. Another contact twin is known in the literature, reported by Gaubert [Bull. Soc. Fr. Minéral. Cristallogr. (1928), 51, 211-212] who described it as a spinel twin, i.e. a reflection twin with twin and composition plane (111); here it is shown that it is actually a rotation twin in which the twin operation is a 180° rotation about any of the three equivalent directions ⟨211⟩, contained in the (111) composition plane. The occurrence of these twins as well as the doubtfulness of the spinel twin in pyrite shows a direct relationship with the structural interpretation based on the pseudo-symmetry of the crystallographic orbits.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10663486","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Solid-state versatility in tranexamic acid drug: structural and thermal behavior of new salts and cocrystals. 氨甲环酸药物的固态多功能性:新盐和共晶的结构和热行为。

IF 1.9 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2023-02-01 DOI: 10.1107/S2052520622011969

Sunil Kumar Nechipadappu, Sridhar Balasubramanian

{"title":"Solid-state versatility in tranexamic acid drug: structural and thermal behavior of new salts and cocrystals.","authors":"Sunil Kumar Nechipadappu, Sridhar Balasubramanian","doi":"10.1107/S2052520622011969","DOIUrl":"https://doi.org/10.1107/S2052520622011969","url":null,"abstract":"Tranexamic acid (TNA) is an anti-fibrinolytic hemostatic drug widely used in various medical treatments. Six new salts and five cocrystals of TNA are reported here and the crystal structures of the obtained multicomponent compounds were determined using single-crystal X-ray diffraction (SC-XRD) techniques. TNA formed salts with coformers maleic acid (MEA), nicotinic acid, DL-mandelic acid and saccharin. Salt formation with MEA resulted in three different solid forms, namely TNA-MEA (1:1), TNA-MEA (2:1) and TNA-MEA-H2O (1:1:1). All synthesized TNA salt structures were crystallized as anhydrous except for TNA-MEA-H2O (1:1:1). TNA formed cocrystals with phenolic coformers such as catechol (CAT), resorcinol, hydroquinone, pyrogallol (PRG) and phloroglucinol. All cocrystal structures crystallized as hydrates except for TNA-PRG (1:1). The detailed structural investigation using SC-XRD revealed the presence of robust N-H...O and O-H...O hydrogen bonds in TNA salts and cocrystals. In TNA cocrystals, except for TNA-CAT-H2O (1:1:1), the coformer molecules interact with TNA molecules via bridged water molecules. In all the salt structures, TNA exists as cations, in which both carboxylic and amino groups are protonated (-COOH and -NH3+), while in cocrystals TNA exists as zwitterions with total charge zero. All synthesized multicomponent compounds were further characterized by differential scanning calorimetric, thermogravimetric and Fourier transform infrared analyses, and the formation of new multicomponent compounds were assessed based on the melting temperatures, percentage weight loss and stretching frequencies, respectively, corresponding to TNA/coformer molecules. A powder X-ray diffraction study confirmed the bulk purity of the synthesized crystalline multicomponent compounds.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10668152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0