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A theoretical and experimental investigation of hetero- vs. homo-connectivity in barium silicates

  • Benjamin J.A. Moulton ORCID logo , Eduardo O. Gomes , Thiago R. Cunha , Carsten Doerenkamp , Lourdes Gracia , Hellmut Eckert , Juan Andrés and Paulo S. Pizani
Published/Copyright: March 28, 2022
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American Mineralogist
From the journal American Mineralogist Volume 107 Issue 4

Abstract

Barium silicates may be found in contact aureoles and are used in several important technologies (e.g., LEDs). The BaO-SiO2 system stabilizes 13 crystalline phases with different silicate tetrahedral and connectivity profiles. Aside from phases composed of a single structural unit (isolated or homo-connected tetrahedra), one encounters the relatively rare case of hetero-connected tetrahedra in which varying proportions of several Qn species are linked together. Here, we analyze the 29Si MAS NMR and Raman spectroscopic manifestations of the connectivities in seven barium silicates: Ba2SiO4, high-BaSiO3, Ba4Si6O16, Ba5Si8O21, Ba6Si10O26, high-BaSi2O5, and sanbornite (low-BaSi2O5). The structures and purity of these phases were confirmed by Rietveld refinement. From a Raman spectroscopic database of 144 predominantly homo-connected crystalline silicates, the mean Qn mode frequencies vQn(±1σ) are found at 828 (±14) cm−1 for Q0, 905 (±22) cm−1 for Q1, 994 (±26) cm−1 for Q2, and 1068 (±18) cm−1 for Q3 units. Experimentally, homo-connected barium silicates show good agreement with these values, whereas the hetero-connected phases show a wider range of νQ2 than of νQ3 frequencies. While the 29Si NMR chemical shifts of the barium silicates are in agreement with known structural trends, those measured for the Q2 resonances remain essentially constant, which may be caused by the lattice distortion around the large Ba2+ cations. To complement and rationalize experimental measurements, first-principles calculations at the density functional theory level have reproduced measured frequencies within a mean absolute deviation of <7 cm−1. Our work highlights how the results provided by 29Si NMR and Raman spectroscopies and ab initio calculations can be combined to rationalize the structure of complex systems. The present findings also shed light on the vibrational modes that may be used to track bond lengths in situ at extreme conditions and the behavior of homo- vs. hetero-connectivity, revealing clear implications for evaluating silicate glasses and melts where hetero-connectivity is the rule rather than the exception.

Keywords: Barium silicates; Ba2SiO4; high BaSiO3; Ba4Si6O16; high Ba5Si8O21; Ba6Si10O26; high BaSi2O5 and low BaSi2O5; 29Si MAS NMR and Raman spectroscopies; X-ray diffraction; density functional theory calculations

Acknowledgments and Funding

We thank Mario Tribaudino and the referees for their critical comments, which have and will continue to improve this research. B.J.A.M., T.R.C., and C.D. are grateful to the São Paulo Research Foundation (FAPESP) for funding this research through post-doctoral fellowship grants: 2016/18567-5, 2019/12383-8, and 2017/06649-0. The work was further supported by FAPESP grant number 2013/07793-6. We appreciate the support of CNPq and CAPES support to PSP. B.J.A.M. thanks Harold Lozano (NMR experiments), Millena Logrado (precursor NMR data reduction), and Valmor Mastelaro for making this collaboration possible. E.O.G. acknowledges Generalitat Valenciana for the Santiago Grisolia program (2018/064). E.O.G. and J.A. acknowledge financial support from Universitat Jaume I, for project UJI-B2019-30. E.O.G., J.A., and L.G. appreciate support from the Ministerio de Ciencia, Innovación y Universidades (Spain) project PGC2018-094417-B-I00. We also thank the Servei d’Informática, Universitat Jaume I, for their generous allocation of computer time.

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Received: 2020-11-25
Accepted: 2021-04-28
Published Online: 2022-03-28
Published in Print: 2022-04-26

© 2022 Mineralogical Society of America

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
  21. Hydration-driven stabilization and volume collapse of grain boundaries in Mg2SiO4 forsterite predicted by first-principles simulations
  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
https://doi.org/10.2138/am-2021-7910
Keywords for this article
Barium silicates; Ba2SiO4; high BaSiO3; Ba4Si6O16; high Ba5Si8O21; Ba6Si10O26; high BaSi2O5 and low BaSi2O5; 29Si MAS NMR and Raman spectroscopies; X-ray diffraction; density functional theory calculations

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
  21. Hydration-driven stabilization and volume collapse of grain boundaries in Mg2SiO4 forsterite predicted by first-principles simulations
  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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