The International Centre for Diffraction Data (ICDD) maintains a database of powder diffraction patterns, the Powder Diffraction File (PDF), including the d-spacings (related to angle of diffraction) and relative intensities of observable diffraction peaks. Patterns may be experimentally determined, or computed based on crystal structure and Bragg's law. It is most often used to identify substances based on x-ray diffraction data, and is designed for use with a diffractometer. The PDF contains more than a million unique material data sets. Each data set contains diffraction, crystallographic and bibliographic data, as well as experimental, instrument and sampling conditions, and select physical properties in a common standardized format.
The organization was founded in 1941 as the Joint Committee on Powder Diffraction Standards (JCPDS). In 1978, the name of the organization was changed to the current name to highlight the global commitment of this scientific endeavor.
The ICDD is a nonprofit scientific organization working in the field of X-ray analysis and materials characterization. The ICDD produces materials databases, characterization tools, and educational materials, as well as organizing and supporting global workshops, clinics and conferences.
Products and services of the ICDD include the paid subscription based Powder Diffraction File databases (PDF-2, PDF-4+, PDF-4+/Web , PDF-4/Minerals, PDF-4/Organics, PDF-4/Axiom, and ICDD Server Edition), educational workshops, clinics, and symposia. The ICDD is a sponsor of the Denver X-ray Conference (DXC) and the Pharmaceutical Powder X-ray Diffraction Symposium (PPXRD). The ICDD also publishes the journals Advances in X-ray Analysis and Powder Diffraction.
In 2019, Materials Data, also known as MDI, merged with ICDD. Materials Data creates JADE software used to collect, analyze, and simulate XRD data and solve issues in an array of materials science projects.
In 2020, the ICDD and the Cambridge Crystallographic Data Centre (CCDC) announced a data partnership. The CCDC curates and maintains the Cambridge Structural Database (CSD).
Crystallography is the experimental science of determining the arrangement of atoms in crystalline solids. Crystallography is a fundamental subject in the fields of materials science and solid-state physics. The word "crystallography" is derived from the Greek words κρύσταλλος (krystallos) "clear ice, rock-crystal", with its meaning extending to all solids with some degree of transparency, and γράφειν (graphein) "to write". In July 2012, the United Nations recognised the importance of the science of crystallography by proclaiming that 2014 would be the International Year of Crystallography.
Mineralogy is a subject of geology specializing in the scientific study of the chemistry, crystal structure, and physical properties of minerals and mineralized artifacts. Specific studies within mineralogy include the processes of mineral origin and formation, classification of minerals, their geographical distribution, as well as their utilization.
X-ray crystallography is the experimental science determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract into many specific directions. By measuring the angles and intensities of these diffracted beams, a crystallographer can produce a three-dimensional picture of the density of electrons within the crystal. From this electron density, the mean positions of the atoms in the crystal can be determined, as well as their chemical bonds, their crystallographic disorder, and various other information.
Solid-state chemistry, also sometimes referred as materials chemistry, is the study of the synthesis, structure, and properties of solid phase materials, particularly, but not necessarily exclusively of, non-molecular solids. It therefore has a strong overlap with solid-state physics, mineralogy, crystallography, ceramics, metallurgy, thermodynamics, materials science and electronics with a focus on the synthesis of novel materials and their characterisation. Solids can be classified as crystalline or amorphous on basis of the nature of order present in the arrangement of their constituent particles.
In physical chemistry and materials science, texture is the distribution of crystallographic orientations of a polycrystalline sample. A sample in which these orientations are fully random is said to have no distinct texture. If the crystallographic orientations are not random, but have some preferred orientation, then the sample has a weak, moderate or strong texture. The degree is dependent on the percentage of crystals having the preferred orientation.
Electron backscatter diffraction (EBSD) is a scanning electron microscope–based microstructural-crystallographic characterization technique commonly used in the study of crystalline or polycrystalline materials. The technique can provide information about the structure, crystal orientation, phase, or strain in the material.
A diffractometer is a measuring instrument for analyzing the structure of a material from the scattering pattern produced when a beam of radiation or particles interacts with it.
Rietveld refinement is a technique described by Hugo Rietveld for use in the characterisation of crystalline materials. The neutron and X-ray diffraction of powder samples results in a pattern characterised by reflections at certain positions. The height, width and position of these reflections can be used to determine many aspects of the material's structure.
Powder diffraction is a scientific technique using X-ray, neutron, or electron diffraction on powder or microcrystalline samples for structural characterization of materials. An instrument dedicated to performing such powder measurements is called a powder diffractometer.
The Cambridge Structural Database (CSD) is both a repository and a validated and curated resource for the three-dimensional structural data of molecules generally containing at least carbon and hydrogen, comprising a wide range of organic, metal-organic and organometallic molecules. The specific entries are complementary to the other crystallographic databases such as the Protein Data Bank (PDB), Inorganic Crystal Structure Database and International Centre for Diffraction Data. The data, typically obtained by X-ray crystallography and less frequently by electron diffraction or neutron diffraction, and submitted by crystallographers and chemists from around the world, are freely accessible on the Internet via the CSD's parent organization's website. The CSD is overseen by the not-for-profit incorporated company called the Cambridge Crystallographic Data Centre, CCDC.
The Cambridge Crystallographic Data Centre (CCDC) is a non-profit organisation based in Cambridge, England. Its primary activity is the compilation and maintenance of the Cambridge Structural Database, a database of small molecule crystal structures. They also perform analysis on the database for the benefit of the scientific community, and write and distribute computer software to allow others to do the same.
inXitu was a company based in Mountain View, California, which developed portable X-ray diffraction (XRD) and X-ray fluorescence (XRF) analysis instruments. The company name was a combination of the terms in situ and X-ray, portraying the company's dedication to developing X-ray instruments that could be easily transported to the original site of the material being analyzed.
Miniflex is an X-ray diffraction (XRD) analytical measuring instrument produced by Rigaku. The current instrument is the fourth in a series introduced in 1973.
A crystallographic database is a database specifically designed to store information about the structure of molecules and crystals. Crystals are solids having, in all three dimensions of space, a regularly repeating arrangement of atoms, ions, or molecules. They are characterized by symmetry, morphology, and directionally dependent physical properties. A crystal structure describes the arrangement of atoms, ions, or molecules in a crystal.
Arthur James Cochran Wilson, FRS was a Canadian-British crystallographer known for his work on the statistical aspects of X-ray crystallography.
Malvern Panalytical is a Spectris plc company. The company is a manufacturer and supplier of laboratory analytical instruments. It has been influential in the development of the Malvern Correlator, and it remains notable for its work in the advancement of particle sizing technology. The company produces technology for materials analysis and principal instruments designed to measure the size, shape and charge of particles. Additional areas of development include equipment for rheology measurements, chemical imaging and chromatography. In 2017, they merged with PANalytical to form Malvern Panalytical Ltd.
CheMin, short for Chemistry and Mineralogy, is an instrument located in the interior of the Curiosity rover that is exploring the surface of Gale crater on Mars. David Blake, from NASA Ames Research Center, is the Principal Investigator.
Winnie Kwai-Wah Wong-Ng is a Chinese-American physical chemist. She is a research chemist at the ceramics division at the National Institute of Standards and Technology. Her research includes energy applications, crystallography, thermoelectric standards, metrology, and data, sorbent materials for sustainability, and high throughput combinatorial approach for novel materials discovery and property optimization for energy conversion applications. She is a fellow of the International Centre for Diffraction Data, American Ceramic Society, American Crystallographic Association, and the American Association for the Advancement of Science. Wong-Ng was twice awarded the Department of Commerce Bronze Medal.
Mercury is a freeware developed by the Cambridge Crystallographic Data Centre, originally designed as a crystal structure visualization tool. Mercury helps three dimensional visualization of crystal structure and assists in drawing and analysis of crystal packing and intermolecular interactions. Current version Mercury can read "cif", ".mol", ".mol2", ".pdb", ".res", ".sd" and ".xyz" types of files. Mercury has its own file format with filename extension ".mryx".
Susan Reutzel-Edens is an American chemist who is the Head of Science at the Cambridge Crystallographic Data Centre. Her work considers solid state chemistry and pharmaceuticals. She is interested in crystal structure predictions. She serves on the editorial boards of CrystEngComm and Crystal Growth & Design.
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