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Resolving the Chemical Formula of Nesquehonite via NMR Crystallography, DFT Computation, and Complementary Neutron Diffraction

Cui, Jinlei and Prisk, Timothy R. and Olmsted, David L. and Su, Vicky and Asta, Mark and Hayes, Sophia E. (2022) Resolving the Chemical Formula of Nesquehonite via NMR Crystallography, DFT Computation, and Complementary Neutron Diffraction. Chemistry: a European Journal, 29 (5). Art. No. e202203052. ISSN 0947-6539. doi:10.1002/chem.202203052.

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Nesquehonite is a magnesium carbonate mineral relevant to carbon sequestration envisioned for carbon capture and storage of CO₂. Its chemical formula remains controversial today, assigned as either a hydrated magnesium carbonate [MgCO₃)OH ⋅ 2H₂O]. The resolution of this controversy is central to understanding this material‘s thermodynamic, phase, and chemical behavior. In an NMR crystallography study, using rotational-echo double-resonance ¹³C{¹H} (REDOR), ¹³C−¹H distances are determined with precision, and the combination of ¹³C static NMR lineshapes and density functional theory (DFT) calculations are used to model different H atomic coordinates. [MgCO₃ ⋅ 3H₂O] is found to be accurate, and evidence from neutron powder diffraction bolsters these assignments. Refined H positions can help understand how H-bonding stabilizes this structure against dehydration to MgCO₃. More broadly, these results illustrate the power of NMR crystallography as a technique for resolving questions where X-ray diffraction is inconclusive.

Item Type:Article
Related URLs:
URLURL TypeDescription
Cui, Jinlei0000-0002-9304-4330
Prisk, Timothy R.0000-0002-7943-5175
Olmsted, David L.0000-0002-5909-3761
Su, Vicky0000-0002-8402-4258
Asta, Mark0000-0002-8968-321X
Hayes, Sophia E.0000-0002-2809-6193
Additional Information:This work is supported as part of the DIBBS project funded by the U.S. National Science Foundation (NSF), under Award Number 1640899. This research used the Savio computational cluster resource provided by the Berkeley Research Computing program at the University of California, Berkeley (supported by the UC Berkeley Chancellor, Vice Chancellor for Research, and Chief Information Officer). SIMPSON simulation was performed using the facilities of Washington University Center for High-Performance Computing. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We acknowledge the support of the National Institute of Standards and Technology, U. S. Department of Commerce, in providing the neutron research facilities used in this work. Prof. Craig M. Brown is also acknowledged for a scientific discussion about neutron diffraction refinement.
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC02-06CH11357
Issue or Number:5
Record Number:CaltechAUTHORS:20230119-170204800.1
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ID Code:118863
Deposited By: Research Services Depository
Deposited On:24 Feb 2023 17:48
Last Modified:24 Feb 2023 17:48

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