Related Experiment Video
Updated: Sep 22, 2025
Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
Published on: December 29, 2016
Ab-initio Study of structural, elastic, electronic and optical properties of hexahalometallate single crystals
Y Naceur1, H Bourbaba1, M A Ghebouli2,3
1LPDS University of Tahri Mohamed, 08000, Béchar, Algeria.
Abstract:
Some physical properties of hexahalometallate K2XBr6(X = Se, Pt) were computed in the zinc blend structure using GGA-PBESOL. The cell constant of K2SeBr6 and K2PtBr6 is consistent to the experiment value quoted in the literature, where the error is 0.95% and 1%. K2SeBr6 and K2PtBr6 present covalent bonding, high anisotropy and are ductile. The elastic constants of K2SeBr6 and K2PtBr6 are significantly smaller due to their larger reticular distances, lower Coulomb forces and then they are soft and damage tolerant. The interatomic separation is greater in K2SeBr6 than in K2PtBr6, hence the Coulomb interaction in K2PtBr6 is greater than that of K2SeBr6. The internal coordinate of Br atom in K2PtBr6 is lower than that of the same atom in K2SeBr6, and this can be explained by the fact that it is inversely proportional to the atom radius of Se and Pt. There are two major plasmonic processes, with intensities 3.7 and 1.35 located around 53.5 nm and 72.8 nm for K2SeBr6 and K2PtBr6.
More Related Videos
04:09Demonstrating the Simplicity and In Situ Temperature Monitoring of the Mechanochemical Synthesis of Metal Chalcogenides Suitable for Thermoelectrics
Published on: August 30, 2024
09:23Author Spotlight: Advancing Energy Solutions Using Nanocomposites as Processed Thermoelectric Materials
Published on: May 17, 2024
Related Concept Videos
02:46Crystal Field Theory - Tetrahedral and Square Planar 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,...
02:58Crystal Field Theory - Octahedral Complexes
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...
02:27Predicting Molecular Geometry
04:01VSEPR Theory and the Effect of Lone Pairs
02:18X-ray Crystallography
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
02:37Metallic Solids
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....