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Related Concept Videos

Periodic Classification of the Elements04:00

Periodic Classification of the Elements

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The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...
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Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

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The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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...
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Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

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Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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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,...
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Valence Bond Theory02:42

Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Related Experiment Video

Updated: Mar 21, 2026

Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
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Rare-earth pnictides and chalcogenides from first-principles.

L Petit1, Z Szotek, M Lüders

  • 1Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|May 12, 2016
PubMed
Summary
This summary is machine-generated.

This review summarizes first-principles calculations for rare-earth monopnictides and monochalcogenides. It compares ab initio electronic structures and properties with experimental data, guiding future material design.

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Area of Science:

  • Solid State Chemistry
  • Computational Materials Science
  • Rare-Earth Compounds

Background:

  • Rare-earth monopnictides and monochalcogenides are compounds with unique electronic properties.
  • Understanding their behavior is crucial for developing novel materials.

Purpose of the Study:

  • To review the current understanding of rare-earth monopnictides and monochalcogenides using first-principles calculations.
  • To compare theoretical findings with experimental evidence.

Main Methods:

  • Utilizing ab initio methods to calculate electronic structures and properties.
  • Assuming a rock salt structure for all investigated compounds.
  • Comparing results from different ab initio approaches.

Main Results:

  • Compilation of established findings on the electronic structure and properties.
  • Discussion on the relationship between theoretical calculations and experimental observations.
  • Identification of areas with consistent theoretical and experimental agreement.

Conclusions:

  • Summarizes key findings regarding rare-earth monopnictides and monochalcogenides.
  • Provides an outlook for future research directions.
  • Suggests possibilities for the design of new functional materials.