Mechanisms of oxygen conductivity in perovskite: peroxo group as competitor to oxygen vacancy

Published: 11 December 2024| Version 1 | DOI: 10.17632/6kjyv77g2m.1
Contributor:
Nikita Afimchenko

Description

This data file contains cif of strontium ferrite for: bulk ideal Sr8Fe8O24 bulk vacancy Sr8Fe8O23 bulk peroxogroup Sr8Fe8O22(O-O) bulk peroxogroup associating bulk vacancy migration bulk peroxo migration slab ideal slab peroxogroup slab peroxogroup associating slab vacancy and oxygen gas

Files

Steps to reproduce

This structures were obtained with VASP package (version 5.4.4)

Institutions

Institut himii tverdogo tela i mehanohimii SO RAN

Categories

Solid-State Chemistry, Density Functional Theory, Perovskite, Quantum Chemistry

Licence