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X-ray Crystallography02:18

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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.
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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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Crystal Field Theory
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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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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
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Phase Prediction via Crystal Structure Similarity in the Periodic Number Representation.

Cem Oran1, Riccarda Caputo2, Pierre Villars3

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This study introduces a periodic number (PN) based crystal structure prediction program (PNcsp) to forecast new material phases. The method successfully identified novel, stable polymorphic phases for unexplored chemical systems.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • The periodic number (PN) representation, based on Mendeleev's work, reveals chemical similarity through principal quantum numbers.
  • Understanding element relationships is key to predicting material properties and stability.

Purpose of the Study:

  • To develop a novel strategy for predicting crystal structure types (prototypes) using the PN concept.
  • To identify potential modifications and assess phase stability in unexplored chemical systems.

Main Methods:

  • Developed a PN-based crystal structure prediction (PNcsp) program.
  • Evaluated chemical system similarity through PN neighboring in a phase map.
  • Applied PNcsp to 59 distinct chemical systems with equimolar phases lacking experimental structure determination.

Main Results:

  • Identified 93 prototypes for 59 equiatomic phases, with 47 exhibiting mechanical and dynamic stability.
  • Discovered 19 entirely novel, fully stable polymorphic phases.
  • Demonstrated the method's effectiveness for nonequimolar and higher-order systems.

Conclusions:

  • The PN concept offers a powerful tool for predicting crystal structures and phase stability.
  • PNcsp successfully expands the known landscape of potential materials, including novel stable phases.
  • This approach is versatile, applicable to various chemical system complexities.