Attfield, John Paul. (2017). Persistent three- and four-atom orbital molecules in the spinel AlV2O4, [dataset]. University of Edinburgh. School of Chemistry. Attfield Research Group. http://dx.doi.org/10.7488/ds/2229.
Electronic instabilities in transition metal compounds may lead to ground states containing orbital molecules when direct metal-metal orbital interactions occur. The spinel AlV2O4 was reported to contain V717+ orbital heptamers that emerge below a 700 K charge ordering transition. Our X-ray total scattering analysis of AlV2O4 between 300 and 1100 K reveals a very different picture as the postulated heptamers are found to be pairs of spin-singlet V39+ trimers and V48+ tetramers, and these orbital molecules persist to at least 1100 K in a disordered high temperature cubic phase. PDF and crystallographic data files and cif files for AlV2O4 at various temperatures.