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Ionic Crystal Structures02:42

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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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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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Low-Temperature Predicted Structures of Ag2S (Silver Sulfide).

Stanislav I Sadovnikov1, Maksim G Kostenko1, Aleksandr I Gusev1

  • 1Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990 Ekaterinburg, Russia.

Nanomaterials (Basel, Switzerland)
|October 14, 2023
PubMed
Summary

Researchers used evolutionary algorithms to discover new low-temperature silver sulfide (Ag2S) phases beyond traditional acanthite. These novel, low-symmetry structures are energetically favorable and may lead to new materials with enhanced properties.

Keywords:
crystal structure predictionselastic constantselectronic structureformation enthalpyhardnessmechanical stabilitysilver sulfide

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Materials Design

Background:

  • Silver sulfide (Ag2S) exists in known phases like cubic argentite and monoclinic acanthite.
  • Monoclinic acanthite is traditionally considered the sole low-temperature phase of silver sulfide.
  • Previous research has only hinted at other potential low-temperature Ag2S structures, lacking a systematic approach.

Purpose of the Study:

  • To conduct a comprehensive search for novel low-temperature silver sulfide (Ag2S) phases using an evolutionary algorithm.
  • To investigate the energetic favorability and mechanical stability of predicted Ag2S structures.
  • To explore the potential for synthesizing new Ag2S phases with potentially improved material properties.

Main Methods:

  • Utilized an evolutionary algorithm for a broad search of potential Ag2S crystal structures.
  • Considered Ag2S phases with cubic, tetragonal, orthorhombic, trigonal, monoclinic, and triclinic symmetries.
  • Calculated cohesion energy, formation enthalpy, elastic stiffness constants, and electronic density of states for predicted phases.

Main Results:

  • Identified energetically favorable low-symmetry Ag2S phases beyond monoclinic acanthite.
  • Determined the mechanical stability of the predicted Ag2S structures through elastic stiffness constant calculations.
  • Calculated the electronic density of states for the newly predicted Ag2S phases.

Conclusions:

  • The formation of low-symmetry Ag2S phases is energetically most favorable.
  • The study predicts the existence of new low-temperature silver sulfide structures.
  • These findings suggest the possibility of synthesizing novel Ag2S materials with potentially enhanced properties.