Related Experiment Video
Updated: Aug 8, 2026
In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries
Published on: November 10, 2014
Structure refinement of quaternary spinel oxides experiments and modelling
1Faculty of Chemistry, Laboratory of Magnetochemistry, Adam Mickiewicz University, Poznan, Grunwaldzka, Poland. emilia@main.amu.edu.pl
Abstract:
Comprehensive studies have been undertaken, inclusive of experimental and computational techniques, on the structure and cation distribution of spinel solid solutions formed between the normal spinel LiMn2O4 and inverse LiFe5O8. Series of solid solutions of a composition (1 - x)LiMn2O4 x xLi0.5Fe2.5O4 are single phase products with spinel structure in the whole range of x, displaying a cubic structure. With increasing Fe3+ content, the tendency of ordering by lithium ions in octahedral spinel sites and a strongly marked preference of Li+ cations to occupy the octahedral positions is apparent. Modelling and refinement of crystal structure of such spinel solid solution series have been undertaken by the energy minimisation procedure, together with the interatomic potentials calculation, explaining some divergences of the experimental data.
Related Concept Videos
02:42Ionic Crystal Structures
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...
02:42Valence Bond Theory
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...
02:46Crystal 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,...
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.