Data for Mn HEO analysis Vinca

Four-cation compositions with known experimental phase behavior are used for calculation of the thresholds. 06 Oxygen vacancy formation energies for all 240 oxygen sites in the five-metal and six-metal oxides. The first-shell cation composition of each site was considered, also relaxed defect structures. 07 Nudged elastic band calculations of 72 vacancy migration paths at six selected sites, with forward and reverse barriers and reaction energies.

The conclusion is that Mg, Co, and Ni lower both the mixing enthalpy and the bond-length spread and stabilise the system. Cu raises both, with the biggest destabilising effect. Zn raises the mixing enthalpy without increasing distortion.

Then: if copper is in the first-neighbour shell, it will lower the vacancy formation energy. Mg raises it. Mn, too, with a small effect.

Sites that have low formation energy have high escape barriers. Cu increases the number of vacancies near it, but reduces their mobility. The data can be used to produce figures correlated to this project.