Acta Crystallographica Section B-structural Science最新文献_第5页

Synthesis, structure and spectroscopic properties of a novel compound bis(benzylamino)silver(I) benzylcarbamate. 一种新型化合物双(苄基氨基)银(I)苯氨基甲酸酯的合成、结构和光谱性质。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-07-17 DOI: 10.1107/S0108768112030212

Jianguo Liu, Xiaoyan Zeng, Hua Li

引用次数: 0

Structure refinement and superspace description of the system Bi(2(n + 2))Mo(n)O(6(n + 1)) (n = 3, 4, 5 and 6). 系统Bi(2(n + 2))Mo(n)O(6(n + 1)) (n = 3,4,5和6)的结构精化和超空间描述。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-06-28 DOI: 10.1107/S0108768112017478

P J Bereciartua, F J Zuñiga, J M Perez-Mato, V Petříček, E Vila, A Castro, J Rodríguez-Carvajal, S Doyle

引用次数: 4

The natural tiling approach to cation conductivity in KAlO2 polymorphs. KAlO2多晶中阳离子电导率的自然平铺方法。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-07-17 DOI: 10.1107/S0108768112027462

Vladimir I Voronin, Georgi Sh Shekhtman, Vladislav A Blatov

引用次数: 16

Unified (3 + 1)-dimensional superspace description of the 2212-type stair-like [Bi2Sr3Fe2O9]m[Bi4Sr6Fe2O16] family of compounds. 2212型阶梯状[Bi2Sr3Fe2O9]m[Bi4Sr6Fe2O16]化合物族的统一(3 + 1)维超空间描述。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-06-28 DOI: 10.1107/S0108768112018095

Luis Elcoro, Olivier Pérez, J M Perez-Mato, Václav Petříček

{"title":"Unified (3 + 1)-dimensional superspace description of the 2212-type stair-like [Bi2Sr3Fe2O9]m[Bi4Sr6Fe2O16] family of compounds.","authors":"Luis Elcoro, Olivier Pérez, J M Perez-Mato, Václav Petříček","doi":"10.1107/S0108768112018095","DOIUrl":"https://doi.org/10.1107/S0108768112018095","url":null,"abstract":"The (3 + 1)-dimensional superspace approach is applied to describe and refine a series of sheared compounds related to layered high T(c) superconducting oxides. Two commensurate members (m = 4, 5) of the 2212 stair-like [Bi(2)Sr(3)Fe(2)O(9)](m)[Bi(4)Sr(6)Fe(2)O(16)] family of compounds, previously studied using single-crystal diffraction data, are analyzed. A common average unit cell has been identified and a composition-dependent modulation wavevector is proposed. The model is built using only three independent atomic domains, one for the metal atoms and two for the O atoms. The three Sr, Bi and Fe species are described using close-connected crenel-like functions forming a continuous atomic domain along the internal space. The two oxygen domains are represented by crenel functions and the displacive modulation functions are built up by Legendre polynomials recently implemented in the program JANA2006. Surprisingly, the results of the refinements show a striking similarity of the displacive modulations for the two compounds analyzed, indicating that a unique model can be used to describe the correlations between the atomic displacements of the 2212 stair-like series. This final model is then applied to predict the structure of new members of the family.","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 4","pages":"341-55"},"PeriodicalIF":1.9,"publicationDate":"2012-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112018095","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30773397","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: 4

On the charge transfer between conventional cations: the structures of ternary oxides and chalcogenides of alkali metals. 传统阳离子间的电荷转移:三元氧化物和碱金属硫族化合物的结构。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-06-28 DOI: 10.1107/S0108768112021234

Angel Vegas

{"title":"On the charge transfer between conventional cations: the structures of ternary oxides and chalcogenides of alkali metals.","authors":"Angel Vegas","doi":"10.1107/S0108768112021234","DOIUrl":"https://doi.org/10.1107/S0108768112021234","url":null,"abstract":"The structures of ternary oxides and chalcogenides of alkali metals are dissected in light of the extended Zintl-Klemm concept. This model, which has been successfully extended to other compounds different to the Zintl phases, assumes that crystal structures can be better understood if the cation substructures are contemplated as Zintl polyanions. This implies the occurrence of charge transfer between cations, even if they are of the same kind. In this article, the charge transfer between cations is even more illustrative because the two alkali atoms have different electronegativity, so that the less electropositive alkali metal and the O/S atom always form skeletons characteristic of the group 14 elements. Thus, partial structures of the zincblende-, wurtzite-, PbO- and SrAl(2)-type are found in the oxides/sulfides. In this work, such an interpretation of the structures remains at a topological level. The analysis also shows that this interpretation is complementary to the model developed by Andersson and Hyde which contemplates the structures as the intergrowth of structural slabs of more simple compounds.","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 4","pages":"364-77"},"PeriodicalIF":1.9,"publicationDate":"2012-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112021234","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30773338","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: 2

42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation. 酪胺的42种盐形态:结构比较和水合物形成的发生。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-07-17 DOI: 10.1107/S0108768112026456

Naomi E B Briggs, Alan R Kennedy, Catriona A Morrison

引用次数: 13

Exact solution of the bond-valence sum rule for a set of coordination shells. 一组配位壳层键价和规则的精确解。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-06-01 Epub Date: 2012-05-17 DOI: 10.1107/S0108768112020289

Vasyl Sidey

引用次数: 2

Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications. 分子晶体结构预测的约束进化算法:方法与应用。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-06-01 Epub Date: 2012-05-17 DOI: 10.1107/S0108768112017466

Qiang Zhu, Artem R Oganov, Colin W Glass, Harold T Stokes

{"title":"Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications.","authors":"Qiang Zhu, Artem R Oganov, Colin W Glass, Harold T Stokes","doi":"10.1107/S0108768112017466","DOIUrl":"https://doi.org/10.1107/S0108768112017466","url":null,"abstract":"Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of well defined molecular units. The main feature of this new approach is that each unit is treated as a whole body, which drastically reduces the search space and improves the efficiency, but necessitates the introduction of new variation operators described here. To increase the diversity of the population of structures, the initial population and part (~20%) of the new generations are produced using space-group symmetry combined with random cell parameters, and random positions and orientations of molecular units. We illustrate the efficiency and reliability of this approach by a number of tests (ice, ammonia, carbon dioxide, methane, benzene, glycine and butane-1,4-diammonium dibromide). This approach easily predicts the crystal structure of methane A containing 21 methane molecules (105 atoms) per unit cell. We demonstrate that this new approach also has a high potential for the study of complex inorganic crystals as shown on examples of a complex hydrogen storage material Mg(BH(4))(2) and elemental boron.","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 3","pages":"215-26"},"PeriodicalIF":1.9,"publicationDate":"2012-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112017466","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30632031","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: 109

Helical screw type magnetic structure of the multiferroic CaMn7O12 with low Cu-doping. 低铜掺杂多铁性CaMn7O12的螺旋螺旋型磁性结构。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-06-01 Epub Date: 2012-05-04 DOI: 10.1107/S0108768112008038

W Sławiński, R Przeniosło, I Sosnowska, V Petříček

引用次数: 19

Low-temperature phase transition in glycine-glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry. 用单晶x射线衍射、拉曼光谱和差示扫描量热法研究了甘氨酸-戊二酸共晶的低温相变。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-06-01 Epub Date: 2012-05-17 DOI: 10.1107/S0108768112015972

Boris A Zakharov, Evgeniy A Losev, Boris A Kolesov, Valeri A Drebushchak, Elena V Boldyreva

引用次数: 21