Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques
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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866914427044888576 |
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| author | Nambu, Yusuke Kuwabara, Akihide Kawamata, Masahiro Mori, Seira Okazaki, Megumi Maeda, Kazuhiko |
| author_facet | Nambu, Yusuke Kuwabara, Akihide Kawamata, Masahiro Mori, Seira Okazaki, Megumi Maeda, Kazuhiko |
| 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2603_26634 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques Nambu, Yusuke Kuwabara, Akihide Kawamata, Masahiro Mori, Seira Okazaki, Megumi Maeda, Kazuhiko Materials Science Strongly Correlated Electrons 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. |
| title | Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2603.26634 |