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Related Concept Videos

Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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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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Ionic Crystal Structures02:42

Ionic Crystal Structures

14.4K
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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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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Metallic Solids02:37

Metallic Solids

18.5K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Structures of Solids02:22

Structures of Solids

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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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Updated: Jul 15, 2025

Low Pressure Vapor-assisted Solution Process for Tunable Band Gap Pinhole-free Methylammonium Lead Halide Perovskite Films
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Structural Dynamics Descriptors for Metal Halide Perovskites.

Xia Liang1, Johan Klarbring1,2, William J Baldwin3

  • 1Department of Materials, Imperial College London, South Kensington Campus, London SW7 2AZ, U.K.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|October 4, 2023
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Summary

Molecular dynamics simulations reveal structural dynamics in metal halide perovskites. A new machine learning force field approach quantifies octahedral tilting and distortion for improved solar cell material design.

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Monovalent Cation Doping of CH3NH3PbI3 for Efficient Perovskite Solar Cells
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Facile Synthesis of Colloidal Lead Halide Perovskite Nanoplatelets via Ligand-Assisted Reprecipitation
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Monovalent Cation Doping of CH3NH3PbI3 for Efficient Perovskite Solar Cells
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Monovalent Cation Doping of CH3NH3PbI3 for Efficient Perovskite Solar Cells

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Chemistry

Background:

  • Metal halide perovskites are promising for solar energy due to their "soft semiconductor" properties.
  • Their flexible octahedral networks and polymorphism present challenges in structural analysis.
  • Understanding local and average structures is crucial for optimizing performance.

Purpose of the Study:

  • To quantitatively analyze the structural dynamics of perovskite crystals in time and space.
  • To develop and validate a machine learning force field (MLFF) for accurate perovskite simulations.
  • To provide generalizable tools for studying perovskite structural properties.

Main Methods:

  • Utilizing molecular dynamics simulations to probe perovskite crystal structures.
  • Developing a machine learning force field (MLFF) with Gaussian process regression for methylammonium lead bromide (CH3NH3PbBr3).
  • Applying MLFF to large-scale simulations (69,120 atoms) of CsPbI3 using atomic cluster expansion.

Main Results:

  • Developed compact descriptors for octahedral tilting/distortion, lattice parameters, and molecular orientations.
  • Successfully reproduced known stable phases of CH3NH3PbBr3.
  • Identified an additional symmetry-breaking effect near phase transitions in cubic and tetragonal phases.
  • Demonstrated applicability to large-scale simulations of CsPbI3.

Conclusions:

  • The developed methods and Python toolkit offer generalizable insights into perovskite structural dynamics.
  • The approach is transferable to diverse perovskite compositions, aiding materials discovery.
  • Accurate structural analysis via MLFF is key to advancing perovskite solar cell technology.