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Open AccessArticle

Structural Refinement and Density Functional Theory Study of Synthetic Ge-Akaganéite (β-FeOOH)

1
Department of Earth System Sciences, Yonsei University, Seodaemun-gu, Yonsei-ro 50, Seoul 03722, Korea
2
Korea Institute of Geoscience and Mineral Resources, 124 Gwahang-ro, Daejeon 305350, Korea
*
Author to whom correspondence should be addressed.
Crystals 2020, 10(4), 239; https://doi.org/10.3390/cryst10040239
Received: 14 February 2020 / Revised: 20 March 2020 / Accepted: 23 March 2020 / Published: 25 March 2020
In this study, we propose a revised structural model for highly ordered synthetic Ge-akaganéite, a stable analogue of tunnel-type Fe-oxyhydroxide, based on the Rietveld refinement of synchrotron X-ray diffraction data and density functional theory with dispersion correction (DFT-D) calculations. In the proposed crystal structure of Ge-akaganéite, Ge is found not only in the tunnel sites as GeO(OH)3 tetrahedra, but also 4/5 of total Ge atoms are in the octahedral sites substituting 1/10 of Fe. In addition, the tunnel structures are stabilized by the presence of hydrogen bonds between the framework OH and Cl species, forming a twisted cube structure and the GeO(OH)3 tetrahedra corner oxygen, forming a conjugation bond. The chemical formula of the synthetic Ge-akaganéite was determined to be (Fe7.2Ge0.8)O8.8(OH)7.2Cl0.8(Ge(OH)4)0.2. View Full-Text
Keywords: Ge-akaganéite; DFT-D; synchrotron XRD; tunnel structure Ge-akaganéite; DFT-D; synchrotron XRD; tunnel structure
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Chung, D.; Park, C.; Choi, W.; Song, Y. Structural Refinement and Density Functional Theory Study of Synthetic Ge-Akaganéite (β-FeOOH). Crystals 2020, 10, 239.

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