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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
Q2 Chemistry 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
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.
j.l.j.感谢西班牙MEC与Juan de la Cierva的合同,M.M.感谢CSIC的I3P拨款。作者感谢Alejandro Vidal-Moya博士和Estrella Mateos博士的核磁共振测量。作者感谢西班牙CICYT (MAT2003-07945- C02-01和MAT2003-07769-C02-01)和Generalitat Valenciana(项目GV04B-270)的财政支持。
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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
Q2 Chemistry Pub Date : 2007-11-01 DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.73
M. Dapiaggi, M. Sala, G. Artioli, M. Fransen
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.
本研究尝试优化实验室x射线粉末衍射法来研究极少量的过滤沉积矿物材料。进行了大量的试验,以选择反射几何的最佳实验条件。结果表明,在每相1 ~ 2 μg的绝对质量范围内均可进行相定量。所定义的实验方案成功地应用于从南极冰芯中提取的多相粉尘样品中微量(总质量在1015 μg范围内)矿物相的定量。
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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
Q2 Chemistry Pub Date : 2007-11-01 DOI: 10.1524/ZKRI.2007.2007.SUPPL_26.311
J. Joubert, R. Černý, H. Emerich
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.
用共振粉末衍射法研究了Zr-Nb- al体系中三元μ相在Zr边和Nb- k边的分布,确定了这三种物质在晶体结构5个不同位置上的分布。并与其他体系中μ相的结果进行了比较。在精化中使用两个或三个数据集获得的结果的比较允许对方法进行讨论。
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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
Q2 Chemistry Pub Date : 2007-01-31 DOI: 10.1524/9783486992540-038
R. Kužel, L. Nichtová, D. Herman, J. Šcha, J. Musil
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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
Q2 Chemistry 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
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.
摘要在Von Dreele的开创性工作之后,高质量的粉末x射线衍射研究正在被建立为单晶测量的有价值的补充技术。文献中已经报道了几种使用各种实验方法的研究,包括采用平行束几何试验的高分辨率研究和使用位置敏感探测器的高强度测量。最佳仪器配置的选择取决于许多竞争因素,例如可用样品的数量,其辐射灵敏度,以及数据分析所需的数据质量,例如角分辨率,d间距数据的范围,或探索蛋白质在不同温度或不同结晶条件下的行为所需的模式数量等。在这里,我们讨论了不同的数据收集方法的几个优点和缺点,然后选择小蛋白质的例子。
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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
Q2 Chemistry Pub Date : 2007-01-01 DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.483
P. Whitfield, I. Davidson, P. Stephens, L. Cranswick, I. Swainson
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.
与许多功能材料一样,锂电池正极材料的组成也日益复杂。Li{sub 1.2}Mn{sub 0.4}Ni{sub 0.3}Co{sub 0.1}O{sub 2}是一种非常有前途的正极材料,它可以有多达四个阳离子共享一个位点。确定每个元素的占比需要比x射线/中子联合精化所能提供的更多的信息。对于这种材料,采用了额外的数据集来利用可以用共振衍射引起的元素对比度的变化。结合使用波长色散XRF测定的Mn:Ni:Co的实际比例,构建了允许过渡金属漂浮在不同阳离子位置的约束,而锂含量可以自由精炼。C2/m单斜结构和各向异性展宽增加了复杂的细化。对最小二乘矩阵进行了检验,以便为感兴趣的变量保持合理的esd。
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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
Q2 Chemistry 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
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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
Q2 Chemistry 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
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.
采用溶胶-凝胶法制备了锡掺杂水平高达12.3 (% Sn)的氧化铟(ITO)样品,并用x射线粉末衍射和^(119)Sn-穆斯堡尔光谱对其进行了表征。衍射图表明,所有样品均为立方,空间群为Ia-3,与In_2O_3同构。随着锡含量的增加,衍射线展宽增大。当锡含量达到7.8%时,单位电池参数随锡掺杂量的增加而增加,在锡含量更高时,单位电池参数降低。单胞参数的这种变化表明,原始In_2O_3结构的B和D位上的锡对铟的取代是不均匀的,并且取决于锡的含量。Rietveld结构细化表明在掺锡样品中存在间隙氧。间隙氧的位置表明,在低锡掺杂水平下,D位偏爱锡,随后随着锡含量的增加,B位占位增加。^(119)Sn-穆斯堡尔谱显示,在8% Sn时,掺入锡均匀地位于B和D位。在此掺杂水平下,锡优先占据D位,而在锡含量高于7.8的情况下,锡优先占据B位。
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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
Q2 Chemistry Pub Date : 2007-01-01 DOI: 10.1524/ZKRI.2007.2007.SUPPL_26.67
B. Gržeta, E. Tkalčec, C. Goebbert, M. Takeda, Masashi Takahashi
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.
介绍了一种估算掺锑氧化锡(ATO)中Sb^(3+)/Sb^(5+)含量比的方法。它包括ATO样品在狭窄的2 θ范围内的XRD谱图的测量和衍射线110和101的单独剖面拟合。谱线110和101的半最大值全宽比(FWHM) FWHM_(110)/FWHM_(101)与ATO样品中Sb^(3+)/Sb^(5+)含量比呈线性相关。该方法是通过对ATO样品的XRD和^(121)sb -穆斯堡尔光谱研究得出的。
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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
Q2 Chemistry 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
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.
铝的分数,(Al) / (Al + Si)和氧气,[O] / [O + N],在结晶学不同的网站BaYb [Si4-xAlxOxN7-x] oxonitridoaluminosilicate(空间P63mc组186号)精制结果的基础上对合成样品的中子粉末衍射,x = 2.2(2)的构成和模拟温度的函数组成x = 2和x = 2.3使用静态的结合晶格能的计算(SLEC)和蒙特卡罗模拟。SLEC计算在含有BaYb[Si4-xAlxOxN7-x] 36个公式单位的2 × 2 × 2超级单体中,对800个Al/Si和O/N分布不同的结构进行了计算。SLEC是基于本研究中开发的一套可转移的经验原子间势。这些结构的静态晶格能被扩展为成对有序能和现场化学势的基集。利用有序能和化学势,用蒙特卡罗算法计算了氧化氮铝硅酸盐(所谓的sialons)的构型能。模拟结果表明,Al和O分别在两个非等效的T(Si/Al)和三个L(N/O)位点上分布不均匀,且分布与温度和成分有很强的相关性。两种模拟样品在500-1000 K的温度范围内都表现出有序/无序转变,到低于这些温度的部分长程有序相。在过渡温度以上,Si/Al和N/O分布受短程有序影响。预测的占位率与中子衍射结果在定性上是一致的。
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