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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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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.
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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.
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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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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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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.
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Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain
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Titanio fosfato vidrios: Más allá de las estructuras de red tetraédricas

Esther Girón Lange1,2, Randall E Youngman3, Bruce G Aitken3

  • 1Department of Physics, University of Bath, Bath BA2 7AY, United Kingdom.

The Journal of chemical physics
|December 22, 2025
PubMed
Resumen
Este resumen es generado por máquina.

Los vidrios de fosfato de titanio exhiben variabilidad estructural, con una disminución de los enlaces P-O-P y un aumento de la coordinación del titanio a medida que aumenta el contenido de titanio. Esta flexibilidad estructural es clave para su formación de vidrio.

Palabras clave:
vidrios de fosfato de titanioestructura de vidriodifracciónRMNespectroscopíaformación de vidriocoordinación de titanioenlaces P-O-P

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Área de la Ciencia:

  • Ciencia de Materiales
  • Química del Estado Sólido
  • Ciencia del Vidrio

Sus antecedentes:

  • Los vidrios de fosfato de titanio son un sistema atípico formador de vidrio.
  • Comprender su estructura es crucial para desarrollar nuevos materiales.
  • Estudios previos carecen de información estructural detallada sobre estos vidrios.

Objetivo del estudio:

  • Elucidar la estructura de los vidrios de fosfato de titanio (TiO2)x(P2O5)1-x.
  • Determinar la dependencia de la composición de los motivos estructurales.
  • Proporcionar un punto de referencia para futuras investigaciones de la estructura del vidrio.

Principales métodos:

  • Difracción combinada de neutrones y rayos X de alta energía.
  • Espectroscopía de resonancia magnética nuclear (RMN) de estado sólido de 31P.
  • Espectroscopía Raman y simulaciones de dinámica molecular ab initio.

Principales resultados:

  • Disminución de los enlaces P-O-P del 23% al 11% con el aumento del contenido de TiO2.
  • Aumento del número de coordinación Ti-O de 5,32(7) a 5,49(7).
  • Prevalencia de titanio con cinco y seis coordinaciones y coexistencia de átomos de oxígeno O(II) y O(III).

Conclusiones:

  • La variabilidad estructural, incluida la coordinación de Ti y los entornos de oxígeno, impulsa la vitrificación.
  • Los grupos de fosfato forman conexiones P-O(II)-Ti y P-O(III)-2Ti.
  • Estos hallazgos ofrecen información sobre la formación de vidrio en sistemas con poliedros de mayor coordinación.