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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.26634 |
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Table of Contents:
- 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 $\vec{q}_{\rm m} = (0, 0, 0)$ 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 CO$_2$ in $α$-FeOOH. These positions were precisely identified through diffraction and calculations, highlighting the effectiveness of using both methods for undeuterated compounds.