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Related Concept Videos

Metallic Solids02:37

Metallic Solids

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. Many...
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...
Symmetry Elements in a Crystal01:27

Symmetry Elements in a Crystal

Crystal symmetry operations are isometric transformations that map objects onto indistinguishable copies while preserving distances, angles, and volumes. The simplest symmetry operation is translation, which shifts the entire infinite crystal lattice parallelly by a translation vector.Crystallographic rotations involve rotations by an angle of 2π/n around an axis without changing the positions of points on the axis. It is called the rotational axis of the symmetry, denoted by n. The combination...
Crystallographic Point Groups01:29

Crystallographic Point Groups

Crystallographic point groups represent the various symmetry operations that can occur within crystals. They are unique in that at least one point will always remain unchanged during these actions. For instance, consider the triclinic system. This system, devoid of any axis or plane of symmetry, aligns with the C1 and Ci point groups.where Cᵢ is characterized solely by a center of inversion.Contrastingly, the monoclinic system introduces an element of symmetry. This system with one plane and...
Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

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...
Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...

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Polymorph exploration of bismuth stannate using first-principles phonon mode mapping.

Warda Rahim1,2, Jonathan M Skelton3, Christopher N Savory1,2

  • 1Department of Chemistry, University College London 20 Gordon Street London WC1H 0AJ UK d.scanlon@ucl.ac.uk.

Chemical Science
|December 15, 2021
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Summary

This study models crystalline solid polymorphism using a phonon mode-mapping approach. The method successfully identified known and new phases of Bi2Sn2O7, offering a practical tool for materials science.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Accurate modeling of polymorphism in crystalline solids is a significant challenge in computational chemistry.
  • Understanding phase transitions is crucial for predicting material properties and designing new materials.

Purpose of the Study:

  • To apply a theoretically rigorous phonon mode-mapping approach to investigate polymorphism in the ternary metal oxide Bi2Sn2O7.
  • To systematically explore the structural potential-energy surface and identify stable and metastable phases and their transition pathways.

Main Methods:

  • Utilized a first-principles lattice-dynamics method based on phonon mode mapping.
  • Explored the potential-energy surface starting from the high-temperature cubic pyrochlore aristotype structure.

Main Results:

  • Successfully recovered the two known low-temperature phases of Bi2Sn2O7.
  • Identified three previously unknown metastable phases of Bi2Sn2O7.
  • Characterized the transition pathways connecting these different polymorphic forms.

Conclusions:

  • The phonon mode-mapping approach is a general and practical method for identifying and characterizing polymorphs and phase transitions in complex crystalline materials.
  • This work provides a deeper understanding of the polymorphism in Bi2Sn2O7 and demonstrates the utility of the applied computational method.