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Related Concept Videos

Unit Cells01:18

Unit Cells

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A crystal's internal structure is an orderly array of atoms, ions, or molecules, and the details of this array significantly influence the solid's properties. In a crystal, periodically repeating 'structural motifs' - which could be atoms, molecules, or groups thereof - create a 'space lattice.' This is essentially a three-dimensional, infinite array of points, each surrounded by its neighbors in an identical way, forming the basic structure of the crystal.A 'unit cell' is a theoretical...
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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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Lattice Centering and Coordination Number02:33

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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
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Ionic Crystal Structures02:42

Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Determination of Crystal Structures01:29

Determination of Crystal Structures

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In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
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The Seven Crystal Systems: Overview01:24

The Seven Crystal Systems: Overview

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Crystals with various point group symmetries belong to different crystal classes, which are synonymous terms. Despite being in the same class, crystals may have distinct shapes, like cubes and octahedra. There are 32 three-dimensional point groups, all of which are systematically divided into seven crystal systems.The basic cubic crystal system, exemplified by NaCl, features orthogonal vectors (α = β = �� = 90°) of equal lengths (a = b = c). When specific...
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Microcrystallography of Protein Crystals and In Cellulo Diffraction
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Ab-initio phasing using nanocrystal shape transforms with incomplete unit cells.

Haiguang Liu1, Nadia A Zatsepin1, John C H Spence1

  • 1Department of Physics, Arizona State University , PO Box 871504, Tempe, AZ 85287, USA.

Iucrj
|July 31, 2014
PubMed
Summary
This summary is machine-generated.

This study presents a new phasing method using X-ray free electron lasers to solve the phase problem in nanocrystal structure determination. The method effectively recovers unit cell scattering patterns, even with incomplete unit cells, by dividing out crystal shape transforms.

Keywords:
X-ray free electron lasersnanocrystallographyphasingshape transform

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Area of Science:

  • Crystallography
  • Structural Biology
  • X-ray Science

Background:

  • X-ray free electron lasers (XFELs) enable 'diffract-before-destroy' experiments on nanocrystals, outrunning radiation damage.
  • Recovering diffraction intensity between Bragg spots is crucial for solving the phase problem.
  • Existing phasing methods often require atomic resolution data or sample modification.

Purpose of the Study:

  • To investigate the efficacy of a shape-transform dividing-out scheme for nanocrystal phasing.
  • To assess the impact of incomplete unit cells on this phasing algorithm.
  • To evaluate the feasibility of this method for structure determination.

Main Methods:

  • Utilizing simulated cubic crystal data to test the shape-transform dividing-out scheme.
  • Applying the projection approximation to 2D crystals to study incomplete unit cells.
  • Analyzing the recovery of scattering patterns after merging data from nanocrystals of varying sizes.

Main Results:

  • The shape-transform dividing-out scheme successfully recovers unit cell scattering patterns.
  • Incomplete unit cells at crystal surfaces do not impede the phasing algorithm, provided certain unit cell types are preferred.
  • The dynamic range of diffraction data is identified as a critical factor for practical application.

Conclusions:

  • The shape-transform dividing-out method offers a viable phasing strategy for nanocrystals.
  • This approach bypasses the need for atomic resolution data or external structural models.
  • Further optimization concerning data dynamic range is necessary for widespread implementation.