Uncovering the True Atomic Structure of Disordered Materials: The Structure of a Hydrated Amorphous Magnesium Carbonate (MgCO3·3D2O)
Abstract
Amorphous calcium/magnesium carbonates are of significant interest in the technology sector for a range of processes, including carbon storage and biomineralization. Here, the atomic structure of one hydrated amorphous magnesium carbonate (hydrated AMC, MgCO 3 ·3D 2 O) is investigated using an iterative methodology, where quantum chemistry and experimental total scattering data are combined in an interactive iterative manner to produce an experimentally valid structural representation that is thermodynamically stable. The atomic structure of this hydrated AMC consists of a distribution of Mg 2+ coordination states, predominately V- and VI-fold, and is heterogeneous due to the presence of Mg 2+ /CO 3 2- -rich regions interspersed with small ‘pores’ of water molecules. This heterogeneity at the atomic length scale is likely to contribute to the dehydration of hydrated AMC by providing a route for water molecules to be removed. We show that this iterative methodology enables wide sampling of the potential energy landscape, which is important for elucidating the true atomic structure of highly disordered metastable materials.
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Few works in the last decade have demonstrated precipitation of amorphous magnesium carbonates employing variable precursors (MgCl2•6H2O, MgO, and anhydrous MgCl2).
“As a matter of fact, few works produced in the last decade have demonstrated the precipitation of amorphous magnesium carbonates employing variable precursors (MgCl 2 •6H 2 O, 85 MgO, 86,87 and anhydrous MgCl 2 17,88 ).”
From Mechanisms of Mg carbonates precipitation and implications for CO <sub>2</sub> capture and utilization/storage (2023) · cites this paper as [87]
The majority of works considers that the amorphous phase precipitates with a sphere of coordinated water (2 to 4 water molecules, resembling the composition of hydrated Mg carbonate phases).
“The majority of the works considers that the amorphous phase precipitates with a sphere of coordinated water (2 to 4 water molecules, resembling the composition of hydrated Mg carbonate phases), 85,87,88”
From Mechanisms of Mg carbonates precipitation and implications for CO <sub>2</sub> capture and utilization/storage (2023) · cites this paper as [87]
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Santos, H. S., Nguyen, H., Venâncio, F., Ramteke, D., Zevenhoven, R., & Kinnunen, P. (2023) · Inorganic Chemistry Frontiers · doi:10.1039/d2qi02482a · Cited by 108 · see citing works
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Self-citationTunable Manipulation of Mineral Carbonation Kinetics in Nanoscale Water Films via Citrate Additives
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Grünewald, T. A., Checchia, S., Dicko, H., Le Moullac, G., Sham Koua, M., Vidal-Dupiol, J., Duboisset, J., Nouet, J., Grauby, O., Di Michiel, M., et al. (2022) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.2212616119 · Cited by 32 · see citing works
- Authors
- White, C. E., Henson, N. J., Daemen, L. L., Hartl, M., & Page, K.
- Affiliations
- Princeton University (US)
- Los Alamos National Laboratory (US)
- Corresponding author
- White, Claire E.
- Venue
- Chemistry of Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-04-07
- Volume
- 26
- Issue
- 8
- Pages
- 2693-2702
- ISSN
- 0897-4756 (ISSN-L)
- 1520-5002
- OpenAlex
- W2326210250
- Cited by
- 33
- References
- 3
- Citations by year
- 2026: 1 · 2025: 3 · 2024: 1 · 2023: 5 · 2022: 3 · 2021: 7 · 2020: 3 · 2019: 3 · 2018: 3 · 2017: 1 · 2016: 2 · 2015: 1
- FWCI
- 0.51
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Chemistry of Materials (publishedVersion)
- Funders
- U.S. Department of Energy (DE-AC52- 06NA25396)
- Topics
- Physical Sciences › Materials Science › Biomaterials › Calcium Carbonate Crystallization and Inhibition
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Materials Science › Materials Chemistry › Nuclear materials and radiation effects
- Keywords
- atomic structure, disordered materials, dehydration, carbon storage, biomineralization, quantum chemistry, potential energy landscape, metastable materials
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