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Related Concept Videos

Structure of Amines01:19

Structure of Amines

The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’ carbon–carbon bond (154 pm). These aspects are illustrated in Figure...
Ionic Crystal Structures02:42

Ionic Crystal Structures

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...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Basicity of Heterocyclic Aromatic Amines01:25

Basicity of Heterocyclic Aromatic Amines

Heterocyclic amines, where the N atom is a part of an alicyclic system, are similar in basicity to alkylamines. Interestingly, the heterocyclic amine having a nitrogen atom as part of an aromatic ring has much less basicity than its corresponding alicyclic counterpart. For this reason, as presented in Figure 1, piperidine (pKb = 2.8) is significantly more basic than pyridine (pKb = 8.8).
Aromatic Hydrocarbon Cations: Structural Overview01:18

Aromatic Hydrocarbon Cations: Structural Overview

Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group with both...

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Structure maps for A(I)4A(II)6(BO4)6X2 apatite compounds via data mining.

Prasanna V Balachandran1, Krishna Rajan

  • 1Department of Materials Science and Engineering and Institute of Combinatorial Discovery, Iowa State University, Ames, IA 50011, USA.

Acta Crystallographica. Section B, Structural Science
|January 24, 2012
PubMed
Summary

This study introduces a method to classify crystal structures using key crystallographic parameters, creating new structure maps for apatites. These maps effectively categorize crystal chemistries based on site occupancy, aiding in materials discovery.

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Published on: February 15, 2016

Area of Science:

  • Crystallography
  • Materials Science
  • Data Science

Background:

  • Apatites are a diverse group of compounds with the general formula A(I)(4)A(II)(6)(BO(4))(6)X(2).
  • Classifying apatite crystal chemistries is crucial for understanding structure-property relationships and discovering new materials.
  • Existing classification methods may not fully capture the nuances of apatite structural variations.

Purpose of the Study:

  • To develop a novel method for identifying key crystallographic parameters that act as strong classifiers of crystal chemistries.
  • To define new structure maps for apatites based on these identified parameters.
  • To classify known apatite crystal chemistries using the developed structure map and clustering analysis.

Main Methods:

  • Utilized a linear data-dimensionality reduction method to select key parameters from a large set of potential classifiers.
  • Represented known A(I)(4)A(II)(6)(BO(4))(6)X(2) apatites as 29-dimensional vectors of electronic and crystal structure attributes.
  • Employed K-means clustering analysis on a new structure map defined by two distortion angles: α(AII) and ψ(AIz = 0)(AI-O1).

Main Results:

  • Identified two key crystallographic parameters, α(AII) and ψ(AIz = 0)(AI-O1), as effective classifiers for apatite crystal chemistries.
  • Developed a new structure map that successfully categorizes apatites based on site occupancy at the A, B, and X sites.
  • Demonstrated that the chosen parameters and structure map provide a robust basis for classifying apatite structures.

Conclusions:

  • The proposed method effectively identifies critical crystallographic parameters for classifying crystal structures.
  • The new structure map based on distortion angles offers a powerful tool for understanding and predicting apatite crystal chemistries.
  • This approach facilitates the discovery of new apatite-based materials with desired properties.