Image Details
Caption: Figure A7.
Bond distances vs. DFT iteration step. (a) Fe–O (gold) and Ti–O (gray) bond distances for the iron and titanium atoms neighboring the oxygen vacancy. (b) Fe–Fe (gold) and Ti–Ti (gray) distances. (c) Atomic model of initial state of ilmenite after removal of the O atom, with labels indicating the O atoms measured in (a). (d) Atomic model of the final (relaxed) state of ilmenite, with labels indicating the same O atoms as in (c).
© 2026. The Author(s). Published by the American Astronomical Society.