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Structural study of pure silica and Ge-containing zeolite ITQ-24 纯二氧化硅与含锗沸石ITQ-24的结构研究
Zeitschrift Fur Kristallographie Pub Date : 2007-11-01 DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.393
J. Jordá, Á. Cantín, A. Corma, M. Díaz-Cabañas, Sandra Leiva, M. Moliner, F. Rey, M. Sabater, S. Valencia
{"title":"Structural study of pure silica and Ge-containing zeolite ITQ-24","authors":"J. Jordá, Á. Cantín, A. Corma, M. Díaz-Cabañas, Sandra Leiva, M. Moliner, F. Rey, M. Sabater, S. Valencia","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.393","DOIUrl":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.393","url":null,"abstract":"J.L.J thanks the Spanish MEC for a Juan de la Cierva contract, and M.M. to CSIC for an I3P grant. Authors thank Dr. Alejandro Vidal-Moya and Estrella Mateos for NMR measurements. The authors thank the Spanish CICYT (MAT2003-07945- C02-01 and MAT2003-07769-C02-01) and Generalitat Valenciana (project GV04B-270) for financial support.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"3 1","pages":"393-398"},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88447251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
Evaluation of the phase detection limit on filter-deposited dust particles from Antarctic ice cores 南极冰芯滤尘颗粒相位检测极限的评价
Zeitschrift Fur Kristallographie Pub Date : 2007-11-01 DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.73
M. Dapiaggi, M. Sala, G. Artioli, M. Fransen
{"title":"Evaluation of the phase detection limit on filter-deposited dust particles from Antarctic ice cores","authors":"M. Dapiaggi, M. Sala, G. Artioli, M. Fransen","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.73","DOIUrl":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.73","url":null,"abstract":"The present investigation attempts optimization of laboratory X-ray powder diffractometry to investigate very small amount of filter-deposited mineral materials. Extensive tests were performed to select the optimal experimental conditions in reflection geometry. The results indicate that phase quantification can be performed down to 1-2 μg of absolute mass of each phase. The defined experimental protocols were successfully applied to the quantification of mineral phases contained in very small amounts (total mass in the range 1015 μg) of polyphasic dust samples extracted from Antarctic ice cores.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"10 1","pages":"73-78"},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84522998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Mixed site occupancies in μ-Zr-Nb-Al by resonant powder diffraction 共振粉末衍射研究μ-Zr-Nb-Al中混合位占位现象
Zeitschrift Fur Kristallographie Pub Date : 2007-11-01 DOI: 10.1524/ZKRI.2007.2007.SUPPL_26.311
J. Joubert, R. Černý, H. Emerich
{"title":"Mixed site occupancies in μ-Zr-Nb-Al by resonant powder diffraction","authors":"J. Joubert, R. Černý, H. Emerich","doi":"10.1524/ZKRI.2007.2007.SUPPL_26.311","DOIUrl":"https://doi.org/10.1524/ZKRI.2007.2007.SUPPL_26.311","url":null,"abstract":"The ternary μ phase in the system Zr-Nb-Al has been studied by resonant powder diffraction at the Zr and Nb K-edges in order to determine the distribution of the three species on the five different sites of the crystal structure. The results are presented in comparison with those obtained for the μ phase in other systems. The comparison of the results obtained using two or three data sets in the refinement allows a discussion on the methodology.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"96 1","pages":"311-316"},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85728397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Growth of magnetron sputtered TiO 2 thin films studied by X-ray scattering 用x射线散射研究磁控溅射tio2薄膜的生长
Zeitschrift Fur Kristallographie Pub Date : 2007-01-31 DOI: 10.1524/9783486992540-038
R. Kužel, L. Nichtová, D. Herman, J. Šcha, J. Musil
{"title":"Growth of magnetron sputtered TiO 2 thin films studied by X-ray scattering","authors":"R. Kužel, L. Nichtová, D. Herman, J. Šcha, J. Musil","doi":"10.1524/9783486992540-038","DOIUrl":"https://doi.org/10.1524/9783486992540-038","url":null,"abstract":"","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2007-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81936471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 5
Powder diffraction studies on proteins: An overview of data collection approaches 蛋白质的粉末衍射研究:数据收集方法综述
Zeitschrift Fur Kristallographie Pub Date : 2007-01-01 DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.1
I. Margiolaki, J. Wright, A. Fitch, G. Fox, A. Labrador, R. Dreele, K. Miura, F. Gozzo, M. Schiltz, C. Besnard, F. Camus, P. Pattison, D. Beckers, T. Degen
{"title":"Powder diffraction studies on proteins: An overview of data collection approaches","authors":"I. Margiolaki, J. Wright, A. Fitch, G. Fox, A. Labrador, R. Dreele, K. Miura, F. Gozzo, M. Schiltz, C. Besnard, F. Camus, P. Pattison, D. Beckers, T. Degen","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.1","DOIUrl":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.1","url":null,"abstract":"Abstract. Following the seminal work of Von Dreele, high quality powder X-ray diffraction studies on proteins are being established as a valuable complementary technique to single-crystal measurements. Several studies using a variety of experiments approaches have been reported in the literature, including high-resolution studies employing parallel beam geome-try and high intensity measurements using position sensitive detectors. The choice of the optimum instrumental configuration depends on a number of competing factors such as the amount of sample available, its radiation sensitivity, and the quality of the data required for data analysis, e.g. angular resolution, the extent of the data in d-spacing, or the number of patterns required to explore the protein’s behaviour at different temperatures, or under differ-ent crystallisation conditions, etc. Here we discuss several advantages and disadvantages of different data collection methods followed for selected examples of small proteins.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"6 1","pages":"1-13"},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79868253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 17
Diffraction analysis of the lithium battery cathode material Li1.2Mn0.4Ni0.3Co0.1O2 锂电池正极材料Li1.2Mn0.4Ni0.3Co0.1O2的衍射分析
Zeitschrift Fur Kristallographie Pub Date : 2007-01-01 DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.483
P. Whitfield, I. Davidson, P. Stephens, L. Cranswick, I. Swainson
{"title":"Diffraction analysis of the lithium battery cathode material Li1.2Mn0.4Ni0.3Co0.1O2","authors":"P. Whitfield, I. Davidson, P. Stephens, L. Cranswick, I. Swainson","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.483","DOIUrl":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.483","url":null,"abstract":"In common with many functional materials, the composition of lithium battery cathode materials has become increasingly complex. Li{sub 1.2}Mn{sub 0.4}Ni{sub 0.3}Co{sub 0.1}O{sub 2} is a highly promising cathode material, that can have up to four cations sharing a single site. Determining the occupancies of each individual element requires more information than even a joint X-ray/neutron refinement can provide. For this material additional datasets were taken to exploit changes in elemental contrast that can be induced using resonant diffraction. Together with the actual ratios of Mn:Ni:Co determined using wavelength dispersive XRF, constraints were constructed to allow the transition metals to float across the different cation sites whilst the lithium content could be freely refined. The added complications of a C2/m monoclinic structure and anisotropic broadening made for a very complex refinement. The least squares matrices were examined in order to maintain reasonable ESDs for the variables of interest.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"345 1","pages":"483-488"},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79639153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 9
High temperature X-ray, diffraction investigation of an aluminium-silicon-corundum system RID F-3216-2010 RID A-3176-2009 铝-硅-刚玉体系的高温x射线、衍射研究
Zeitschrift Fur Kristallographie Pub Date : 2007-01-01 DOI: 10.1524/zksu.2007.2007.suppl_26.369
D. Garipoli, P. Bergese, E. Bontempi, M. Minicucci, A. Cicco, L. Depero
{"title":"High temperature X-ray, diffraction investigation of an aluminium-silicon-corundum system RID F-3216-2010 RID A-3176-2009","authors":"D. Garipoli, P. Bergese, E. Bontempi, M. Minicucci, A. Cicco, L. Depero","doi":"10.1524/zksu.2007.2007.suppl_26.369","DOIUrl":"https://doi.org/10.1524/zksu.2007.2007.suppl_26.369","url":null,"abstract":"","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"20 1","pages":"369-374"},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88129190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Defect structure examination of Sn-doped indium oxide (ITO) 掺锡氧化铟(ITO)缺陷结构的研究
Zeitschrift Fur Kristallographie Pub Date : 2007-01-01 DOI: 10.1524/ZKRI.2007.2007.SUPPL_26.489
Jasminka Popović, E. Tkalčec, B. Gržeta, C. Goebbert, V. Ksenofontov, M. Takeda
{"title":"Defect structure examination of Sn-doped indium oxide (ITO)","authors":"Jasminka Popović, E. Tkalčec, B. Gržeta, C. Goebbert, V. Ksenofontov, M. Takeda","doi":"10.1524/ZKRI.2007.2007.SUPPL_26.489","DOIUrl":"https://doi.org/10.1524/ZKRI.2007.2007.SUPPL_26.489","url":null,"abstract":"Tin-doped indium oxide (ITO) samples with doping level up to 12.3 at% Sn were prepared by a sol-gel technique and characterised by X-ray powder diffraction as well with ^(119)Sn-Mossbauer spectroscopy. Diffraction patterns indicated that all samples were cubic, space group Ia-3, and isostructural with In_2O_3. Diffraction lines were broadened, the line broadening increased with tin content. The unit-cell parameter increased with tin doping level up to 7.8 at% Sn and decreased at higher levels. This behaviour of the unit-cell parameter indicated that the tin substitution for indium on B and D sites of the original In_2O_3 structure is non-uniform and depends on tin content. Rietveld structure refinement showed the presence of interstitial oxygen in the Sn-doped samples. The position of interstitial oxygen indicated the D site preference for tin at low tin doping level, and subsequent increase in the B site occupancy with the increase in tin content. ^(119)Sn-Mossbauer spectroscopy revealed that incorporated tin resided equally sites B and D for 7.8 at% Sn. Below that doping level the preference for tin to occupy D site was noticed, while for doping level higher than 7.8 at% Sn the B site was preferred.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"68 1","pages":"489-494"},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75044108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Method for quick estimation of the Sb3+/Sb5+content ratio in ATO ATO中Sb3+/Sb5+含量比的快速估算方法
Zeitschrift Fur Kristallographie Pub Date : 2007-01-01 DOI: 10.1524/ZKRI.2007.2007.SUPPL_26.67
B. Gržeta, E. Tkalčec, C. Goebbert, M. Takeda, Masashi Takahashi
{"title":"Method for quick estimation of the Sb3+/Sb5+content ratio in ATO","authors":"B. Gržeta, E. Tkalčec, C. Goebbert, M. Takeda, Masashi Takahashi","doi":"10.1524/ZKRI.2007.2007.SUPPL_26.67","DOIUrl":"https://doi.org/10.1524/ZKRI.2007.2007.SUPPL_26.67","url":null,"abstract":"A method for estimation of the Sb^(3+)/Sb^(5+) content ratio in antimony-doped tin oxide (ATO) is described. It involves measuring of XRD pattern of ATO sample in a narrow 2theta range and individual profile fitting of diffraction lines 110 and 101. The ratios of full-widths at half-maximum (FWHM) of the lines 110 and 101, FWHM_(110)/FWHM_(101), is linearly correlated with the Sb^(3+)/Sb^(5+) content ratio in the ATO sample. The method resulted from the XRD and ^(121)Sb-Mossbauer spectroscopy investigation of ATO samples.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"56 1","pages":"67-72"},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88469262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Coupled Al/Si and O/N order/disorder in BaYb[Si4–xAlxOxN7–x]sialon BaYb[si4 - xalxn7 - x]硅氧烷中Al/Si和O/N的有序/无序耦合
Zeitschrift Fur Kristallographie Pub Date : 2007-01-01 DOI: 10.5282/UBM/EPUB.14465
V. Vinograd, E. Juarez-Arellano, A. Lieb, K. Knorr, W. Schnick, J. Gale, B. Winkler
{"title":"Coupled Al/Si and O/N order/disorder in BaYb[Si4–xAlxOxN7–x]sialon","authors":"V. Vinograd, E. Juarez-Arellano, A. Lieb, K. Knorr, W. Schnick, J. Gale, B. Winkler","doi":"10.5282/UBM/EPUB.14465","DOIUrl":"https://doi.org/10.5282/UBM/EPUB.14465","url":null,"abstract":"The fractions of aluminium, [Al]/[Al + Si], and oxygen, [O]/[O + N], in crystallographically distinct sites of BaYb[Si4–xAlxOxN7–x] oxonitridoaluminosilicate (space group P63mc, No. 186) were refined based on the results of neutron powder diffraction for a synthetic sample with the composition of x = 2.2(2) and simulated as functions of temperature for the compositions x = 2 and x = 2.3 using a combination of static lattice energy calculations (SLEC) and Monte Carlo simulations. The SLEC calcu lations have been performed on a set of 800 structures differing in the distribution of Al/Si and O/N within the 2 × 2 × 2 supercell containing 36 formula units of BaYb[Si4–xAlxOxN7–x]. The SLEC were based on a transferable set of empirical interatomic potentials developed within the present study. The static lattice energies of these structures have been expanded in the basis set of pair-wise ordering energies and on-site chemical potentials. The ordering energies and the chemical potentials have been used to calculate the configuration energies of the oxonitridoaluminosilicates (so-called sialons) using a Monte Carlo algorithm. The simulations suggest that Al and O are distributed unevenly over two non-equivalent T(Si/Al) and three L(N/O) sites, respectively, and the distribution shows strong dependence both on the temperature and the composition. Both simulated samples exhibit order/disorder transitions in the temperature range 500–1000 K to phases with partial long-range order below these temperatures. Above the transition temperatures the Si/Al and N/O distributions are affected by short-range ordering. The predicted site occupancies are in a qualitative agreement with the neutron diffraction results.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90300222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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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