Unlocking the mysterious polytypic features within vaterite CaCO3

Xingyuan San, Junwei Hu, Mingyi Chen, Haiyang Niu (), Paul J. M. Smeets, Christos D. Malliakas, Jie Deng, Kunmo Koo, Roberto Reis, Vinayak P. Dravid () and Xiaobing Hu ()
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Xingyuan San: Hebei University
Junwei Hu: Northwestern Polytechnical University
Mingyi Chen: Northwestern Polytechnical University
Haiyang Niu: Northwestern Polytechnical University
Paul J. M. Smeets: Northwestern University
Christos D. Malliakas: Northwestern University
Jie Deng: Princeton University
Kunmo Koo: Northwestern University
Roberto Reis: Northwestern University
Vinayak P. Dravid: Northwestern University
Xiaobing Hu: Northwestern University

Nature Communications, 2023, vol. 14, issue 1, 1-11

Abstract: Abstract Calcium carbonate (CaCO3), the most abundant biogenic mineral on earth, plays a crucial role in various fields such as hydrosphere, biosphere, and climate regulation. Of the four polymorphs, calcite, aragonite, vaterite, and amorphous CaCO3, vaterite is the most enigmatic one due to an ongoing debate regarding its structure that has persisted for nearly a century. In this work, based on systematic transmission electron microscopy characterizations, crystallographic analysis and machine learning aided molecular dynamics simulations with ab initio accuracy, we reveal that vaterite can be regarded as a polytypic structure. The basic phase has a monoclinic lattice possessing pseudohexagonal symmetry. Direct imaging and atomic-scale simulations provide evidence that a single grain of vaterite can contain three orientation variants. Additionally, we find that vaterite undergoes a second-order phase transition with a critical point of ~190 K. These atomic scale insights provide a comprehensive understanding of the structure of vaterite and offer advanced perspectives on the biomineralization process of calcium carbonate.

Date: 2023
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DOI: 10.1038/s41467-023-43625-0

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