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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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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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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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Crystal Field Theory
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CFT focuses on...
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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
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Relating Crystal Structure to Surface Properties: A Study on Quercetin Solid Forms.

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This study used synthonic modeling and experiments to analyze quercetin solvates. Results show crystal structure dictates surface properties, guiding the selection of optimal crystal forms for specific applications.

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Area of Science:

  • Materials Science
  • Crystallography
  • Physical Chemistry

Background:

  • Surface properties of crystals are crucial for particle design, influencing manufacturing and product quality.
  • Understanding crystal surface energy and chemistry is key for targeted applications.

Purpose of the Study:

  • To investigate the surface properties of quercetin dihydrate (QDH) and quercetin DMSO solvate (QDMSO).
  • To establish relationships between crystal structure and surface characteristics using molecular modeling and experimental methods.

Main Methods:

  • Molecular (synthonic) modeling was employed to predict crystal morphologies and surface properties.
  • Experimental techniques included inverse gas chromatography (IGC) and contact angle measurements.
  • The attachment energy model was utilized to study growth synthons and calculate surface properties.

Main Results:

  • Synthonic modeling revealed surface chemistry anisotropy in both QDH and QDMSO.
  • QDH exhibited hydrophobic {010} facets (nonpolar stacking) and hydrophilic {100} facets (hydrogen bonding).
  • QDMSO showed a dominant hydrophilic {002} facet (hydrogen bonding) and a {011} facet with nonpolar π-π stacking.
  • Experimental data confirmed QDMSO's greater overall surface hydrophilicity and surface energy heterogeneity for both forms.

Conclusions:

  • Synthonic modeling effectively predicts the surface nature of crystalline particles.
  • This approach guides the selection of crystallization conditions, solvents, and additives to control crystal form and morphology for desired surface properties.