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Water in the crystal structure of CaSiO3 perovskite

  • Sang-Heon Shim ORCID logo , Andrew Chizmeshya and Kurt Leinenweber
Published/Copyright: March 28, 2022
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American Mineralogist
From the journal American Mineralogist Volume 107 Issue 4

Abstract

While the water storage capacities of the upper 700 km depths of the mantle have been constrained by high-pressure experiments and diamond inclusion studies, the storage capacity of the lower mantle remains controversial. A recent high-pressure experimental study on CaSiO3 perovskite, which is the third most abundant mineral in the lower mantle, reported possible storage of H2O up to a few weight percent. However, the substitution mechanism for H in this phase remains unknown. We have conducted a series of density functional theory calculations under static-lattice conditions and high pressures to elucidate hydration mechanisms at the atomic scale. All of the possible dodecahedral (Ca2+ → 2H+) and octahedral (Si4+ → 4H+) substitution configurations for a tetragonal perovskite lattice have very small energy differences, suggesting the coexistence of multiples of H configurations in CaSiO3 perovskite at mantle pressures and temperatures. The dodecahedral substitutions decrease the bulk modulus, resulting in a smaller unit-cell volume of hydrous CaSiO3 perovskite under pressure, consistent with the experimental observations. Although the octahedral substitutions also decrease the bulk modulus, they increase the unit-cell volume at 1 bar. The H atoms substituted in the dodecahedral sites develop much less hydrogen bonding with O atoms, leading to a large distortion in the neighboring SiO6 octahedra. Such distortion may be responsible for the non-cubic peak splittings observed in experiments on hydrous CaSiO3 perovskite. Our calculated infrared spectra suggest that the observed broad OH modes in CaSiO3 perovskite can result from the existence of multiples of H configurations in the phase. Combined with the recent experimental results, our study suggests that CaSiO3 can be an important mineral phase to consider for the H2O storage in the lower mantle.

Keywords: CaSiO3; perovskite; water; mantle; first-principles calculation

Acknowledgments and Funding

We thank two anonymous reviewers for their helpful comments. The work has been supported by the NASA (80NSSC18K0353) grant to S.-H.S., A.C., and K.L. It has also been supported by NSF (EAR-2019565) grant to S.-H.S., and K.L. The results reported herein benefit from collaborations and information exchange within NASA’s Nexus for Exoplanet System Science (NExSS) research coordination network sponsored by NASA’s Science Mission Directorate. The authors acknowledge Research Computing at Arizona State University for providing HPC resources that have contributed to the research results reported within this paper.

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Received: 2021-02-08
Accepted: 2021-03-25
Published Online: 2022-03-28
Published in Print: 2022-04-26

© 2022 Mineralogical Society of America

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https://doi.org/10.2138/am-2022-8009
Keywords for this article
CaSiO3; perovskite; water; mantle; first-principles calculation

Articles in the same Issue

  1. Perspectives
  2. Resolving the conundrum of equilibrium solubility of smectites
  3. Manjiroite or hydrous hollandite?
  4. Petrologic evolution of boninite lavas from the IBM Fore-arc, IODP Expedition 352: Evidence for open-system processes during early subduction zone magmatism
  5. Coupled hydrogen and fluorine incorporation in garnet: New constraints from FTIR, ERDA, SIMS, and EPMA
  6. Incorporation mechanism of structurally bound gold in pyrite: Insights from an integrated chemical and atomic-scale microstructural study
  7. The electrical conductivity of albite feldspar: Implications for oceanic lower crustal sequences and subduction zones
  8. A high-pressure, clinopyroxene-structured polymorph of albite in highly shocked terrestrial and meteoritic rocks
  9. Water in the crystal structure of CaSiO3 perovskite
  10. Release of chromite nanoparticles and their alteration in the presence of Mn-oxides
  11. The absorption indicatrix as an empirical model to describe anisotropy in X-ray absorption spectra of pyroxenes
  12. Atomistic mechanism of cadmium incorporation into hydroxyapatite
  13. Copper isotope evidence for a Cu-rich mantle source of the world-class Jinchuan magmatic Ni-Cu deposit
  14. Gamma radiation effects on quartz Al and Ti center electron spin resonance signal intensity: Implications for quartz provenance discrimination
  15. A new high-pressure experimental apparatus to study magmatic processes at precisely controlled redox conditions
  16. Effect of structural water on the elasticity of orthopyroxene
  17. Cryogenic heat capacity measurements and thermodynamic analysis of lithium aluminum layered double hydroxides (LDHs) with intercalated chloride
  18. A theoretical and experimental investigation of hetero- vs. homo-connectivity in barium silicates
  19. Radiation-induced changes in vanadium speciation in basaltic glasses: Implications for oxybarometry measurements using vanadium K-edge X-ray absorption spectroscopy
  20. The crystal structure of Fe2S at 90 GPa based on single-crystal X-ray diffraction techniques
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  22. Kinetics of dehydrogenation of riebeckite Na2Fe23+Fe32+Si8O22(OH)2: An HT-FTIR study
  23. Ferro-tschermakite with polysomatic chain-width disorder identified in silician magnetite from Wirrda Well, South Australia: A HAADF STEM study
  24. New Mineral Names: High-Pressure and Precious Minerals
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