Powder Diffraction最新文献_第5页

A new polymorphic form of Na2SeO3·5H2O: structure determination from X-ray laboratory powder diffraction Na2SeO3·5H2O新晶型:x射线实验室粉末衍射法的结构测定

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2023-08-03 DOI: 10.1017/s0885715623000301

G. Nénert

引用次数: 0

Synchrotron powder diffraction data for some smectite clay mineral standards 一些蒙脱石粘土矿物标准的同步加速器粉末衍射数据

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2023-07-24 DOI: 10.1017/s0885715623000283

J. Reid

引用次数: 0

Crystal structure and X-ray powder diffraction data of barium copper iodate Ba2Cu(IO3)6 碘酸铜钡Ba2Cu（IO3）6的晶体结构和X射线粉末衍射数据

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2023-07-20 DOI: 10.1017/s0885715623000258

Xiang Xu, Chong Liu, K.-C. Wu, Hongxiang Chen

引用次数: 0

Crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione 5-(3-甲氧基苯基)吲哚-2,3-二酮的晶体结构

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2023-06-07 DOI: 10.1017/s0885715623000192

A. Gorodnova, V. Ivanov, A. Kurkin, A. Dmitrienko

引用次数: 0

Crystal structure of meglumine diatrizoate, (C7H18NO5)(C11H8I3N2O4) 泛影葡胺（C7H18NO5）（C11H8I3N2O4）的晶体结构

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2023-06-06 DOI: 10.1017/s0885715623000180

Tawnee M. Ens, J. Kaduk, Anya Vieira Dosen, T. Blanton

{"title":"Crystal structure of meglumine diatrizoate, (C7H18NO5)(C11H8I3N2O4)","authors":"Tawnee M. Ens, J. Kaduk, Anya Vieira Dosen, T. Blanton","doi":"10.1017/s0885715623000180","DOIUrl":"https://doi.org/10.1017/s0885715623000180","url":null,"abstract":"The crystal structure of meglumine diatrizoate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Meglumine diatrizoate crystallizes in space group P21 (#4) with a = 10.74697(4), b = 6.49364(2), c = 18.52774(7) Å, β = 90.2263(3), V = 1292.985(5) Å3, and Z = 2. Two different crystal structures, which yielded essentially identical refinement residuals and positions of the non-H atoms, were obtained. The differences were in the H atom positions and the hydrogen bonding. One structure was 123.0 kJ/mol/cell lower in energy than the other and was adopted for the final description. The crystal structure consists of alternating double layers of cations and anions along the c-axis. The hydrogen bonds link the cations and anions into a three-dimensional framework. Each of the hydrogen atoms on the ammonium nitrogen of the cation acts as a donor in a strong N–H⋯O hydrogen bond. One of these is to a hydroxyl group of another cation, and the other is to the carboxylate group of the anion. Each of the amide nitrogen atoms of the anion forms a strong N–H⋯O intermolecular hydrogen bond, one to a carbonyl and the other to a carboxylate group. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":" ","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49655494","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

Calendar of Short Courses and Workshops 短期课程及工作坊日程表

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2023-06-01 DOI: 10.1017/s0885715623000210

Gang Wang

引用次数: 0

Calendar of Forthcoming Meetings 即将举行的会议日历

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2023-06-01 DOI: 10.1017/s0885715623000209

Gang Wang

引用次数: 0

PDJ volume 38 issue 2 Cover and Back matter PDJ第38卷第2期封面和封底

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2023-06-01 DOI: 10.1017/s0885715623000222

引用次数: 0

Powder X-ray diffraction intensities of corundum calculated by conventional and density functional theory methods and extracted by deconvolutional treatment on experimental data 用常规和密度泛函理论方法计算刚玉的粉末X射线衍射强度，并对实验数据进行去卷积处理提取

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2023-06-01 DOI: 10.1017/S0885715623000131

T. Ida

{"title":"Powder X-ray diffraction intensities of corundum calculated by conventional and density functional theory methods and extracted by deconvolutional treatment on experimental data","authors":"T. Ida","doi":"10.1017/S0885715623000131","DOIUrl":"https://doi.org/10.1017/S0885715623000131","url":null,"abstract":"Least-squares analysis on the diffraction intensity values certified for NIST SRM676a and SRM1976c α-Al2O3 (corundum) have shown that the intensities of SRM1976c can be simulated by the March-Dollase preferred orientation model along the (001)-direction. Diffraction intensities of randomly oriented corundum crystallites have been calculated from electron density data obtained by conventional and density functional theory (DFT) calculations, on the assumption of independent and similar atomic displacements for Al and O atoms. The results of DFT calculations support that the strongest peak of randomly oriented α-Al2O3 crystalline powder should be 113-reflection, though the intensities simulated by DFT calculations are not closer to NIST SRM676a intensities than those expected for a fully ionized model ${rm Al}_2^{3 + } {rm O}_3^{2-}$. Diffraction data of two types of relatively fine (nominally 2–3 μm and ca 0.3 μm) α-Al2O3 powder have been collected and processed by a deconvolutional treatment (DCT). Integrated peak intensities extracted from the DCT data by an individual peak profile fitting method also support that the 113-reflection is the strongest reflection of randomly oriented α-Al2O3 crystalline powder.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"81 - 89"},"PeriodicalIF":0.5,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44953159","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

PDJ volume 38 issue 2 Cover and Front matter PDJ第38卷第2期封面和封面问题

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2023-06-01 DOI: 10.1017/S0885715623000088

M. A. Rodriguez, John Krukar, N. Valdez, James Z. Harris, Kathryn A. Perkins, J. Lyza, T. Fawcett, Anja Vieira Dosen

引用次数: 0