Structural refinement and density functional theory study of synthetic Ge-akaganéite (β-FeOOH)

Donghoon Chung; Changyun Park; Woohyun Choi; Yungoo Song

doi:10.3390/cryst10040239

Structural refinement and density functional theory study of synthetic Ge-akaganéite (β-FeOOH)

Donghoon Chung, Changyun Park, Woohyun Choi, Yungoo Song

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

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 (Fe_7.2Ge_0.8)O_8.8(OH)_7.2Cl_0.8(Ge(OH)₄)_0.2.

Original language	English
Article number	239
Journal	Crystals
Volume	10
Issue number	4
DOIs	https://doi.org/10.3390/cryst10040239
Publication status	Published - 2020 Apr

Bibliographical note

Funding Information:
Funding: This research was funded by Research Foundation of Korea, grant number NRF 2018R1D1A1B07051418.

Funding Information:
This research was funded by Research Foundation of Korea, grant number NRF 2018R1D1A1B07051418.

Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.

All Science Journal Classification (ASJC) codes

Chemical Engineering(all)
Materials Science(all)
Condensed Matter Physics
Inorganic Chemistry

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title = "Structural refinement and density functional theory study of synthetic Ge-akagan{\'e}ite (β-FeOOH)",

abstract = "In this study, we propose a revised structural model for highly ordered synthetic Ge-akagan{\'e}ite, 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-akagan{\'e}ite, 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-akagan{\'e}ite was determined to be (Fe7.2Ge0.8)O8.8(OH)7.2Cl0.8(Ge(OH)4)0.2.",

author = "Donghoon Chung and Changyun Park and Woohyun Choi and Yungoo Song",

note = "Funding Information: Funding: This research was funded by Research Foundation of Korea, grant number NRF 2018R1D1A1B07051418. Funding Information: This research was funded by Research Foundation of Korea, grant number NRF 2018R1D1A1B07051418. Publisher Copyright: {\textcopyright} 2020 by the authors. Licensee MDPI, Basel, Switzerland.",

year = "2020",

month = apr,

doi = "10.3390/cryst10040239",

language = "English",

volume = "10",

journal = "Crystals",

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AU - Chung, Donghoon

AU - Park, Changyun

AU - Choi, Woohyun

AU - Song, Yungoo

N1 - Funding Information: Funding: This research was funded by Research Foundation of Korea, grant number NRF 2018R1D1A1B07051418. Funding Information: This research was funded by Research Foundation of Korea, grant number NRF 2018R1D1A1B07051418. Publisher Copyright: © 2020 by the authors. Licensee MDPI, Basel, Switzerland.

PY - 2020/4

Y1 - 2020/4

N2 - 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.

AB - 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.

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Structural refinement and density functional theory study of synthetic Ge-akaganéite (β-FeOOH)

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