MgAl2O4ion positions calculated for the F43m space group
- 30 September 1984
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 17 (27) , 4751-4757
- https://doi.org/10.1088/0022-3719/17/27/006
Abstract
The positional parameters of the spinel MgAl2O4 were calculated using as a basis the space group F43m. The Al3+ and O2- ion positions were varied, and the lattice energy was found for each configuration. The minimum lattice energy, summing electrostatic and repulsive energy contributions, was found to be -0.248495*10-15 J/unit cell. This minimum energy occurred for ionic positional parameters satisfying Fd3m symmetry requirements. From the variations of energy with position, as well as other experimental considerations, it still seems appropriate to consider the space group for MgAl2O4 to be F43m. The specific values for the positional parameters yielding the minimum energy thus correspond to the intersection of energy surfaces of the two groups in question.Keywords
This publication has 25 references indexed in Scilit:
- On the space groups of two thiospinelsActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1979
- Internal energy of AB2X4 crystalline compounds. Electrostatic energy contribution for compounds with closed shell cationsSolid State Communications, 1978
- Further discussion on the space group of spinelJournal of Physics C: Solid State Physics, 1975
- Pressure dependence of single-crystal elastic constants and anharmonic properties of spinelJournal of Geophysical Research, 1973
- ‘Off-centre’ ions in compounds with spinel structurePhilosophical Magazine, 1972
- Structural distortions in MgCr2O4Journal of Physics C: Solid State Physics, 1971
- Correlation of Infra‐Red Spectra with Structural Distortions in the Spinel Series Mg(CrxAl2−x)O4Physica Status Solidi (b), 1971
- Theoretical calculation of structural parameters of C-type sesquioxidesActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1970
- L'énergie électrostatique de réseaux ioniquesJournal de Physique et le Radium, 1952
- Zur Gittertheorie der IonenkristalleThe European Physical Journal A, 1932