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Related Concept Videos

Ionic Crystal Structures02:42

Ionic Crystal Structures

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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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Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

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Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
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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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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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Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

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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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Network Covalent Solids02:18

Network Covalent Solids

16.5K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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A novel crystalline SiCO compound.

Miriam Marqués1, Angel Morales-García, José Manuel Menéndez

  • 1MALTA-Consolider Team and Departamento de Física Teórica, Universidad de Valladolid, E-47011 Valladolid, Spain. miriam.marques@uva.es.

Physical Chemistry Chemical Physics : PCCP
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Researchers discovered a new stable silicon carbon oxide structure (SiC2O6) under high pressure. This novel compound, metastable at ambient conditions, features linked CO3 and SiO6 units, with carbon potentially shifting to tetrahedral CO4 at extreme pressures.

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Area of Science:

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

Background:

  • Silicon carbon oxides are crucial materials with diverse applications.
  • Understanding their structural stability and phase transitions is key to material design.
  • Previous experimental studies suggest specific structural motifs in related compounds.

Purpose of the Study:

  • To perform ab initio evolutionary structural searches on SixCyO2(x+y) compounds.
  • To identify novel stable or metastable structures of silicon carbon oxides.
  • To investigate the pressure-dependent structural evolution and phase transitions.

Main Methods:

  • Utilizing ab initio evolutionary algorithms for comprehensive structural exploration.
  • Employing density functional theory (DFT) for accurate energy and stability calculations.
  • Analyzing structural properties across a wide pressure range (0-50 GPa).

Main Results:

  • A novel SiC2O6 structure with P21/c space group was identified.
  • This structure is predicted to be stable between 7.2 and 41 GPa.
  • The compound is also found to be metastable under ambient conditions.
  • The structure comprises corner-sharing CO3 units and SiO6 octahedra.
  • At higher pressures, a transition to tetrahedral CO4 units is predicted.

Conclusions:

  • The discovery of a new stable silicon carbon oxide phase expands the known compositional space.
  • The identified SiC2O6 structure provides a theoretical basis for experimental synthesis and characterization.
  • The predicted pressure-induced structural evolution offers insights into the behavior of silicon-carbon-oxygen systems under extreme conditions.