Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.

The hydrogen positions and magnetic structure of goethite α-FeOOH, a key component of iron rust, were examined through neutron diffraction. All symmetry-allowed magnetic structures under the space group Pnma with the magnetic wavevector qm = (0, 0, 0) r.l.u. were analysed using irreducible representation and magnetic space group approaches. The magnetic moments aligned along the b-axis form antiferromagnetic spin arrangements, as reproduced by first-principles calculations. Accurately determining the hydrogen positions is crucial for understanding the mechanism of catalytic reduction of CO2 in α-FeOOH. These positions were precisely identified through diffraction and calculations, highlighting the effectiveness of using both methods for undeuterated compounds.