X-ray crystallography ≈ X-ray crystallography
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Collapse of LiNi<sub>1–<i>x</i>–<i>y</i></sub>Co<sub><i>x</i></sub>Mn<sub><i>y</i></sub>O<sub>2</sub> Lattice at Deep Charge Irrespective of Nickel Content in Lithium-Ion Batteries Open
Volume variation and the associated mechanical fracture of electrode materials upon Li extraction/insertion are a main cause limiting lifetime performance of lithium-ion batteries. For LiNi1- x- yCo xMn yO2 (NCM) cathodes, abrupt anisotrop…
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Comparing Methods for Calculating Nano Crystal Size of Natural Hydroxyapatite Using X-Ray Diffraction Open
We report on a comparison of methods based on XRD patterns for calculating crystal size. In this case, XRD peaks were extracted from hydroxyapatite obtained from cow, pig, and chicken bones. Hydroxyapatite was synthesized through the therm…
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Unraveling the long-pursued Au <sub>144</sub> structure by x-ray crystallography Open
A mysterious, long-pursued structure of a nanocluster-nanocrystal transition-sized nanoparticle is unraveled.
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Structure evolution and photoluminescence of Lu<sub>3</sub>(Al,Mg)<sub>2</sub>(Al,Si)<sub>3</sub>O<sub>12</sub>:Ce<sup>3+</sup> phosphors: new yellow-color converters for blue LED-driven solid state lighting Open
This paper reports the development of new phosphors using the chemical unit cosubstituting solid solution design strategy.
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Hydrogen atoms can be located accurately and precisely by x-ray crystallography Open
Hydrogen atoms cannot hide from x-rays anymore but can instead be detected very reliably in routine measurements.
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Lattice Strain and Defects Analysis in Nanostructured Semiconductor Materials and Devices by High‐Resolution X‐Ray Diffraction: Theoretical and Practical Aspects Open
The reliability of semiconductor materials with electrical and optical properties are connected to their structures. The elastic strain field and tilt analysis of the crystal lattice, detectable by the variation in position and shape of th…
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How to Calculate Crystallite Size from X-Ray Diffraction (XRD) using Scherrer Method Open
X-Ray Diffraction (XRD) has been developed to analyze a crystal structure in the material. XRD is then improved for determining and identifying the presence of a compound, crystallinity, and crystal properties. XRD works by observing the r…
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Crystallographic insights into (CH<sub>3</sub>NH<sub>3</sub>)<sub>3</sub>(Bi<sub>2</sub>I<sub>9</sub>): a new lead-free hybrid organic–inorganic material as a potential absorber for photovoltaics Open
The crystal structure of methyl ammonium iodobismuthate, a new lead-free light-absorbing material for the application in solar cells was determined by single crystal measurements.
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Green synthesis of silver nanoparticles and their characterization by XRD Open
A cost effective and environment friendly technique for green synthesis of silver nanoparticles has been reported. Silver nanoparticles have been synthesized using ethanol extract of fruits of Santalum album (Family Santalaceae), commonly …
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Crystal structure, chemical bond characteristics, infrared reflection spectrum, and microwave dielectric properties of Nd <sub>2</sub>(Zr <sub>1− <i>x</i> </sub>Ti <sub> <i>x</i> </sub>) <sub>3</sub>(MoO <sub>4</sub>) <sub>9</sub> ceramics Open
Microwave dielectric ceramics (MWDCs) with low dielectric constant and low dielectric loss are desired in contemporary society, where the communication frequency is developing to high frequency (sub-6G). Herein, Nd2(Zr1−xTix)3(MoO4)9 (NZ1−…
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Halogen Effects on Ordering and Bonding of CH<sub>3</sub>NH<sub>3</sub><sup>+</sup> in CH<sub>3</sub>NH<sub>3</sub>PbX<sub>3</sub> (X = Cl, Br, I) Hybrid Perovskites: A Vibrational Spectroscopic Study Open
This study reports Raman and infrared spectra of hybrid organic-inorganic MAPbX3 perovskites (MA = CH3NH3, X = Cl, Br, I) and their mixed-halide derivatives. Raman spectra were recorded at three laser wavelengths (514, 785, and 1064 nm) un…
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X-ray peak profile analysis of solid-state sintered alumina doped zinc oxide ceramics by Williamson–Hall and size-strain plot methods Open
ZnO doped with different concentrations of Al2O3 (2, 4, 6, 8 and 10 wt%) is prepared by conventional solid-state reaction method. X-ray diffraction results revealed that the samples were crystalline with a hexagonal wurtzite phase. As the …
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Antitumor Activity of a Unique Polymer That Incorporates a Fluorescent Self-Assembled Metallacycle Open
Despite the well-known anticancer activity of mono- and multinuclear platinum complexes, studies of the antitumor performances of platinum-based supramolecular coordination complexes are rare. Herein, we report on the synthesis of a four-a…
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Crystal Structure of Garnet-Related Li-Ion Conductor Li<sub>7–3<i>x</i></sub>Ga<sub><i>x</i></sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub>: Fast Li-Ion Conduction Caused by a Different Cubic Modification? Open
Li-oxide garnets such as Li7La3Zr2O12 (LLZO) are among the most promising candidates for solid-state electrolytes to be used in next-generation Li-ion batteries. The garnet-structured cubic modification of LLZO, showing space group Ia-3d, …
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Superconductivity in infinite-layer nickelate La <sub>1−x</sub> Ca <sub>x</sub> NiO <sub>2</sub> thin films Open
We report the observation of superconductivity in infinite-layer Ca-doped LaNiO 2 (La 1− x Ca x NiO 2 ) thin films and construct their phase diagram. Unlike the metal-insulator transition in Nd- and Pr-based nickelates, the undoped and und…
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Modified Scherrer equation to calculate crystal size by XRD with high accuracy, examples Fe2O3, TiO2 and V2O5 Open
A key parameter in the analysis of compounds and the study of their physical, chemical, and mechanical properties is the knowledge of the crystal size. There are two common techniques for determining this size: transmission electron micros…
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Structural characterization of Argania spinosa Moroccan wooden artifacts during natural degradation progress using infrared spectroscopy (ATR-FTIR) and X-Ray diffraction (XRD) Open
The present work is focused on spectroscopic study of four samples of Argan wooden artifact pertaining to the 17th, 18th, 20th and 21st centuries. The objective is to characterize their unknown structures by the study of their non degraded…
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[Ag<sub>67</sub>(SPhMe<sub>2</sub>)<sub>32</sub>(PPh<sub>3</sub>)<sub>8</sub>]<sup>3+</sup>: Synthesis, Total Structure, and Optical Properties of a Large Box-Shaped Silver Nanocluster Open
Engineering the surface ligands of metal nanoparticles is critical in designing unique arrangements of metal atoms. Here, we report the synthesis and total structure determination of a large box-shaped Ag67 nanocluster (NC) protected by a …
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The O<sub>2</sub>-Evolving Complex of Photosystem II: Recent Insights from Quantum Mechanics/Molecular Mechanics (QM/MM), Extended X-ray Absorption Fine Structure (EXAFS), and Femtosecond X-ray Crystallography Data Open
Efficient photoelectrochemical water oxidation may open a way to produce energy from renewable solar power. In biology, generation of fuel due to water oxidation happens efficiently on an immense scale during the light reactions of photosy…
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Quantifying lithium concentration gradients in the graphite electrode of Li-ion cells using <i>operando</i> energy dispersive X-ray diffraction Open
Spatial distribution of lithium cations in the graphite electrode of a lithium-ion battery is quantified using operando energy dispersive X-ray diffraction.
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Some considerations related to the use of the Scherrer equation in powder X-ray diffraction as applied to heterogeneous catalysts Open
This short overview summarises some of the basic considerations which should be undertaken when the Scherrer equation is applied to reflection widths in X-ray diffraction patterns of heterogeneous catalysts in order to extract meaningful i…
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Investigation of the reaction mechanism of lithium sulfur batteries in different electrolyte systems by in situ Raman spectroscopy and in situ X-ray diffraction Open
In liithium–sulfur battery the lithium metal surface was analyzed by in situ Raman spectroscopy.
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An instrument for <i>in situ</i> time-resolved X-ray imaging and diffraction of laser powder bed fusion additive manufacturing processes Open
In situ X-ray-based measurements of the laser powder bed fusion (LPBF) additive manufacturing process produce unique data for model validation and improved process understanding. Synchrotron X-ray imaging and diffraction provide high resol…
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Revealing the atomic ordering of binary intermetallics using in situ heating techniques at multilength scales Open
Significance We present a comprehensive quantitative study of the dynamic order–disorder phase transition of Pt 3 Co nanoparticles, binary intermetallic oxygen-reduction reaction fuel cell electrocatalysts, during postsynthesis annealing. …
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How cryo‐electron microscopy and X‐ray crystallography complement each other Open
With the ability to resolve structures of macromolecules at atomic resolution, X‐ray crystallography has been the most powerful tool in modern structural biology. At the same time, recent technical improvements have triggered a resolution …
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Strong Impact of the Oxygen Content in Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>2</sub>F<sub>3–<i>y</i></sub>O<sub><i>y</i></sub> (0 ≤ <i>y</i> ≤ 0.5) on Its Structural and Electrochemical Properties Open
Polyanionic materials such as Na3V2(PO4)2F3–yOy (0 ≤ y ≤ 2) are of high interest as positive electrode for Na-ion batteries since they offer competitive electrochemical performances compared to sodiated transition metal oxides. The composi…
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<i>ReciPro</i>: free and open-source multipurpose crystallographic software integrating a crystal model database and viewer, diffraction and microscopy simulators, and diffraction data analysis tools Open
ReciPro is a comprehensive multipurpose crystallographic program equipped with an intuitive graphical user interface (GUI), and it is completely free and open source. This software has a built-in crystal database consisting of over 20 000 …
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Radiation damage and dose limits in serial synchrotron crystallography at cryo- and room temperatures Open
Radiation damage limits the accuracy of macromolecular structures in X-ray crystallography. Cryogenic (cryo-) cooling reduces the global radiation damage rate and, therefore, became the method of choice over the past decades. The recent ad…
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New developments in high-pressure X-ray diffraction beamline for diamond anvil cell at SPring-8 Open
An overview of the recently renovated high-pressure X-ray diffraction (XRD) BL10XU beamline for the diamond anvil cell at SPring-8 is presented. The renovation includes the replacement of the X-ray source and monochromator, enhanced focusi…
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Phase Analysis of Portland Cement by Combined Quantitative X-Ray Powder Diffraction and Scanning Electron Microscopy Open
X-ray powder diffraction (XRD) has been used for several decades to identify and measure the mass fractions of various crystalline phases in portland cement. More recently, a combination of scanning electron microscopy with X-ray microanal…