4.5 Article

Towards the extraction of the crystal cell parameters from pair distribution function profiles

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Mixed Valence of Bismuth in Hexagonal Chalcohalide Nanocrystals

Danila Quarta et al.

Summary: We have developed a colloidal synthesis method for bismuth chalcohalide nanocrystals with a hexagonal phase. The structure of these nanocrystals can be described by the Bi13S18X2 (where X = Br and I) model. It was found that the presence of Bi24+ dimers, formed by columns of Bi atoms, and Peierls-type distortions are responsible for the anomalously low band gap and intervalence charge transfer in this material. Our findings and synthetic approach provide fundamental understanding for the use of hexagonal bismuth chalcohalides in diverse applications such as photocatalysis and thermoelectrics.

CHEMISTRY OF MATERIALS (2023)

Article Chemistry, Multidisciplinary

Tracing electron density changes in langbeinite under pressure

Roman Gajda et al.

Summary: Pressure has a significant impact on the physical properties and chemical behavior of materials, especially on the chemical bonding and electron density redistribution. This study focuses on the detailed examination of quantitative electron density redistribution in langbeinite under high pressure. Experimental and theoretical calculations were conducted to analyze the structural, electronic, and thermal parameters of langbeinite under different pressures.
Article Chemistry, Multidisciplinary

Colloidal Bismuth Chalcohalide Nanocrystals

Danila Quarta et al.

Summary: In this study, a colloidal approach was developed to synthesize bismuth chalcohalide nanocrystals (BiEX NCs) with adjustable band gaps. The obtained BiEX NCs exhibited chemical stability and solution processability, making them promising candidates for photoelectrochemical applications. The versatile synthetic protocol presented in this study could be valuable for the fabrication of colloidal metal chalcohalide nanomaterials.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

Article Chemistry, Multidisciplinary

Stable CsPbBr3 Nanoclusters Feature a Disk-like Shape and aDistorted Orthorhombic Structure

Baowei Zhang et al.

Summary: CsPbBr3nanoclusters stabilized with ad hoc ligands exhibit specific absorption and emission peaks, distorted crystal structure, disk-like shape, and tend to form 2D hexagonal packing and lamellar packing.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Article Medicine, Research & Experimental

Monitoring Polymorphic Phase Transitions in Flufenamic Acid Amorphous Solid Dispersions Using Hyphenated X-ray Diffraction-Differential Scanning Calorimetry

Yuying Pang et al.

Summary: This study investigates the crystallization and polymorphic phase transitions of FFA-polymer amorphous solid dispersions using synchrotron X-ray powder diffraction and differential scanning calorimetry. The results show that polymers can stabilize the crystalline form of FFA by inhibiting the transition process. Increasing the polymer content further inhibits polymorphic transitions.

MOLECULAR PHARMACEUTICS (2022)

Article Chemistry, Multidisciplinary

Robustness test of the spacegroupMining model for determining space groups from atomic pair distribution function data

Ling Lan et al.

Summary: This study demonstrates that machine learning models based on convolutional neural networks can accurately predict the space groups of crystal structures using atomic pair distribution function (PDF) generated with different experimental parameters.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2022)

Article Multidisciplinary Sciences

Halide perovskites as disposable epitaxial templates for the phase-selective synthesis of lead sulfochloride nanocrystals

Stefano Toso et al.

Summary: This article introduces the importance of colloidal chemistry and its application in materials synthesis. By using perovskite nanocrystals as templates, researchers have successfully achieved the phase-selective synthesis of two previously unexplored lead sulfochlorides. This method avoids impurities and allows for the production of phase-pure products.

NATURE COMMUNICATIONS (2022)

Article Chemistry, Physical

Extracting structural motifs from pair distribution function data of nanostructures using explainable machine learning

Andy S. Anker et al.

Summary: Characterization of material structure using X-ray or neutron scattering often relies on refining structure models against experimental data. However, finding suitable models can be challenging. A recent development, ML-MotEx, combines machine learning algorithms with SHAP values to identify important features for fitting quality from thousands of fits.

NPJ COMPUTATIONAL MATERIALS (2022)

Article Chemistry, Multidisciplinary

A cloud platform for atomic pair distribution function analysis: PDFitc

Long Yang et al.

Summary: The cloud web platform PDFitc is designed to host applications for analysis of atomic pair distribution function (PDF) data, specifically aimed at studying the local and nanoscale structure of nanostructured materials. The platform currently offers applications like structureMining, spacegroupMining, and similarityMapping for PDF analysis, which allow users to upload PDFs for data assessment. It is hoped that in the future, the platform will be further developed and enhanced through community contributions of codes and software.

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2021)

Article Chemistry, Multidisciplinary

Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing

Carina Schlesinger et al.

Summary: A new method for the ab initio crystal structure determination of organic compounds using a fit to the pair distribution function (PDF) has been developed. The method, called 'PDF-Global-Fit', allows for the determination of crystal structures without prior knowledge of lattice parameters and space group, and has been successfully demonstrated with barbituric acid form IV.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2021)

Article Multidisciplinary Sciences

Understanding disorder and linker deficiency in porphyrinic zirconium-based metal-organic frameworks by resolving the Zr8O6 cluster conundrum in PCN-221

Charlotte Koschnick et al.

Summary: The study found that PCN-221 is composed of Zr6O4(OH)(4) clusters in four distinct orientations within the unit cell, rather than Zr8O6 clusters as originally published. A disordered PCN-224 model is proposed as a unified model to understand the relationships between different MOFs. This work introduces a new perspective on network topology and disorder in Zr-MOFs.

NATURE COMMUNICATIONS (2021)

Review Materials Science, Multidisciplinary

Pair Distribution Function Obtained from Electron Diffraction: An Advanced Real-Space Structural Characterization Tool

Joao Batista Souza Junior et al.

Summary: Atomic-scale structure determination is crucial for nanomaterial understanding and new technology development. Electron diffraction offers advantages for atomic structure characterization, with potential to become a routine tool in nanomaterial science.

MATTER (2021)

Article Chemistry, Multidisciplinary

Nanocrystals of Lead Chalcohalides: A Series of Kinetically Trapped Metastable Nanostructures

Stefano Toso et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Review Multidisciplinary Sciences

The rise of the X-ray atomic pair distribution function method: a series of fortunate events

Simon J. L. Billinge

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2019)

Article Chemistry, Multidisciplinary

Using a machine learning approach to determine the space group of a structure from the atomic pair distribution function

Chia-Hao Liu et al.

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2019)

Article Chemistry, Multidisciplinary

Algorithm for distance list extraction from pair distribution functions

Ran Gu et al.

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2019)

Article Chemistry, Multidisciplinary

Investigating temperature-induced structural changes of lead halide perovskites by in situ X-ray powder diffraction

Rocco Caliandro et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2019)

Article Chemistry, Medicinal

Probing the Amorphous State of Pharmaceutical Compounds Within Mesoporous Material Using Pair Distribution Function Analysis

Alfonso E. Garcia-Bennett et al.

JOURNAL OF PHARMACEUTICAL SCIENCES (2018)

Article Chemistry, Physical

Light-Induced Formation of Pb3+ Paramagnetic Species in Lead Halide Perovskites

Silvia Colella et al.

ACS ENERGY LETTERS (2018)

Article Multidisciplinary Sciences

In situ X-ray diffraction monitoring of a mechanochemical reaction reveals a unique topology metal-organic framework

Athanassios D. Katsenis et al.

NATURE COMMUNICATIONS (2015)

Article Chemistry, Multidisciplinary

Algorithm for systematic peak extraction from atomic pair distribution functions

L. Granlund et al.

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2015)

Article Chemistry, Multidisciplinary

RootProf: software for multivariate analysis of unidimensional profiles

Rocco Caliandro et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2014)

Article Chemistry, Multidisciplinary

Quantifying amorphous and crystalline phase content with the atomic pair distribution function

Joseph Peterson et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2013)

Article Chemistry, Multidisciplinary

Crystal structure solution from experimentally determined atomic pair distribution functions

P. Juhas et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2010)

Article Chemistry, Multidisciplinary

Crystallography Open Database - an open-access collection of crystal structures

Saulius Grazulis et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2009)

Article Chemistry, Multidisciplinary

Finite size effects of nanoparticles on the atomic pair distribution functions

Katsuaki Kodama et al.

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2006)

Article Instruments & Instrumentation

Decomposition of continuum gamma-ray spectra using synthesized response matrix

M Jandel et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT (2004)

Article Physics, Multidisciplinary

Nonlinear analysis of bivariate data with cross recurrence plots

N Marwan et al.

PHYSICS LETTERS A (2002)

Article Crystallography

Characterization of strain distribution in quantum dots by X-ray diffraction

T Uragami et al.

JOURNAL OF CRYSTAL GROWTH (2002)