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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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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...
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Metallic Solids

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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.
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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
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Alkyl Halides02:45

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Structural Properties
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
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Ionic Association

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The ionic association is the association of oppositely charged ions in an electrolyte solution to form ion pairs. Bjerrum defined ion pairs as two oppositely charged ions whose electrostatic attraction exceeds the thermal energy of the system, typically expressed as 2kT. Electrostatic attraction depends on ionic charge, separation distance, and the dielectric constant of the medium. Thermal energy, represented by kT, reflects the tendency of ions to move independently due to molecular motion.
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Low Pressure Vapor-assisted Solution Process for Tunable Band Gap Pinhole-free Methylammonium Lead Halide Perovskite Films
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Structural Evolution in Methylammonium Lead Iodide CH3NH3PbI3.

Khuong P Ong1, Teck Wee Goh2, Qiang Xu2

  • 1Institute of High Performance Computing, Agency of Science, Technology and Research (A*STAR) , 1 Fusionopolis Way, 138632 Singapore.

The Journal of Physical Chemistry. A
|October 15, 2015
PubMed
Summary

Methylammonium lead iodide (MAPbI3) exhibits complex structural phase transitions. This study clarifies these transitions using ab initio methods, revealing phase evolution with volume and strain.

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Crystallography

Background:

  • Methylammonium lead iodide (MAPbI3) is a key organic-inorganic hybrid perovskite for efficient and economical photovoltaic devices.
  • MAPbI3 is known to undergo structural phase transitions at specific temperatures, with some phases presenting ambiguities.
  • Understanding these transitions is crucial for optimizing perovskite solar cell performance.

Purpose of the Study:

  • To resolve ambiguities in the structural phase transitions of MAPbI3.
  • To investigate the structural evolution of MAPbI3 across different phases using ab initio methods.
  • To provide a clear understanding of phase transitions under varying volume and strain conditions.

Main Methods:

  • Ab initio calculations were employed to study the structural evolution of MAPbI3.
  • The study analyzed phase transitions with increasing volume.
  • The impact of biaxial and uniaxial strain on phase stability was investigated.

Main Results:

  • The structural phase evolution was determined to be Pnma → I4/mcm → P4mm → Pm3̅m with increasing volume.
  • The P4mm phase was identified as quasi-cubic, with distortions due to methylammonium (MA) cation rotation.
  • Energetic stability of Pnma and P4mm phases under biaxial strain was established at specific lattice constants.
  • All studied phases (Pnma, I4/mcm, P4mm, Pm3̅m) were found to be stable under different uniaxial strain conditions.

Conclusions:

  • This work clarifies the structural phase transitions in MAPbI3, establishing a clear sequence with increasing volume.
  • The findings provide insights into the stability of different MAPbI3 phases under mechanical strain.
  • The study offers guidance for the epitaxial growth of specific MAPbI3 phases for targeted applications, such as solar cells.