Local density changes and carbonate rotation enable Ba incorporation in amorphous calcium carbonate

Kerisit, Sebastien N.; Prange, Micah P.; Mergelsberg, Sebastian T.

doi:10.1039/D3CC00959A

Title: Local density changes and carbonate rotation enable Ba incorporation in amorphous calcium carbonate

Journal Article · 22 May 2023 · ChemComm

DOI: https://doi.org/10.1039/D3CC00959A · OSTI ID:1972739

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Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA

Rotation of carbonate groups allows for incorporation of a large cation impurity in amorphous calcium carbonate.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1972739

Journal Information:: ChemComm, Journal Name: ChemComm Journal Issue: 42 Vol. 59; ISSN CHCOFS; ISSN 1359-7345

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (13)

Mechanism of Enhanced Strontium Uptake into Calcite via an Amorphous Calcium Carbonate Crystallization Pathway Littlewood, Janice L.; Shaw, Samuel; Peacock, Caroline L. Crystal Growth & Design, Vol. 17, Issue 3 https://doi.org/10.1021/acs.cgd.6b01599	journal	January 2017
Effect of Cd on the Nucleation and Transformation of Amorphous Calcium Carbonate Mergelsberg, Sebastian T.; Riechers, Shawn L.; Graham, Trent R. Crystal Growth & Design, Vol. 21, Issue 6 https://doi.org/10.1021/acs.cgd.1c00169	journal	May 2021
Structural Basis for Metastability in Amorphous Calcium Barium Carbonate (ACBC) Whittaker, Michael L.; Sun, Wenhao; DeRocher, Karen A. Advanced Functional Materials, Vol. 28, Issue 2 https://doi.org/10.1002/adfm.201704202	journal	November 2017
Co-precipitation of Sr2+ and Ba2+ with aragonite by membrane diffusion of CO2 between 10 and 50 °C Dietzel, M.; Gussone, N.; Eisenhauer, A. Chemical Geology, Vol. 203, Issue 1-2 https://doi.org/10.1016/j.chemgeo.2003.09.008	journal	January 2004
Ab Initio Molecular Dynamics Simulations of Amorphous Calcium Carbonate: Interpretation of Pair Distribution Function and X-ray Absorption Spectroscopy Data Prange, Micah P.; Mergelsberg, Sebastian T.; Kerisit, Sebastien N. Crystal Growth & Design, Vol. 21, Issue 4 https://doi.org/10.1021/acs.cgd.0c01655	journal	March 2021
Multi-Step Crystallization of Barium Carbonate: Rapid Interconversion of Amorphous and Crystalline Precursors Whittaker, Michael L.; Smeets, Paul J. M.; Asayesh-Ardakani, Hasti Angewandte Chemie International Edition, Vol. 56, Issue 50 https://doi.org/10.1002/anie.201709526	journal	November 2017
ACBC to Balcite: Bioinspired Synthesis of a Highly Substituted High-Temperature Phase from an Amorphous Precursor Whittaker, Michael L.; Joester, Derk Advanced Materials, Vol. 29, Issue 26 https://doi.org/10.1002/adma.201606730	journal	April 2017
A simple asymmetric lineshape for fitting infrared absorption spectra Stancik, Aaron L.; Brauns, Eric B. Vibrational Spectroscopy, Vol. 47, Issue 1 https://doi.org/10.1016/j.vibspec.2008.02.009	journal	May 2008
Trapping Amorphous Intermediates of Carbonates – A Combined Total Scattering and NMR Study Leukel, Sebastian; Panthöfer, Martin; Mondeshki, Mihail Journal of the American Chemical Society, Vol. 140, Issue 44 https://doi.org/10.1021/jacs.8b06703	journal	October 2018
The Multiple Structures of Vaterite Demichelis, Raffaella; Raiteri, Paolo; Gale, Julian D. Crystal Growth & Design, Vol. 13, Issue 6 https://doi.org/10.1021/cg4002972	journal	April 2013
Carbonate-coordinated metal complexes precede the formation of liquid amorphous mineral emulsions of divalent metal carbonates Wolf, Stephan E.; Müller, Lars; Barrea, Raul Nanoscale, Vol. 3, Issue 3 https://doi.org/10.1039/c0nr00761g	journal	January 2011
Ab Initio Molecular Dynamics Simulation of Divalent Metal Cation Incorporation in Calcite: Implications for Interpreting X-ray Absorption Spectroscopy Data Kerisit, Sebastien N.; Prange, Micah P. ACS Earth and Space Chemistry, Vol. 3, Issue 11 https://doi.org/10.1021/acsearthspacechem.9b00247	journal	September 2019
Solid solution partitioning of Sr2+, Ba2+, and Cd2+ to calcite Tesoriero, Anthony J.; Pankow, James F. Geochimica et Cosmochimica Acta, Vol. 60, Issue 6 https://doi.org/10.1016/0016-7037(95)00449-1	journal	March 1996

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