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The use of cation-cation and anion-anion bonds to augment the bond-valence model

  • Matthew C.F. Wander EMAIL logo , Barry R. Bickmore , Matthew Davis , W. Joel Johansen , Charles Andros and Larissa Lind
Published/Copyright: January 10, 2015
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American Mineralogist
From the journal American Mineralogist Volume 100 Issue 1

Abstract

The bond-valence model has, for several decades, been widely used for creating quantitative structure-activity relationships (QSARs), crystal structure modeling, and verification of proposed structures. Certain limitations of the model, such as the neglect of interactions between cations and between anions, have prevented it from being more broadly applied. In this work, we use cation-cation and anion-anion bonds to augment the existing bonding model in the systems H-Al-Si-O and K-Al-Si- O. The bond valence-length curves for these interactions employ the same mathematical form as ionic bonds, but make only a small contribution to the overall bonding in ionic materials. In the systems examined here, oxygen-oxygen interactions were much more important than those between cations for producing accurate bond-valence sums. Both anion-anion and cation-cation bonding could prove important, however, for our ultimate goal of producing valence-based force fields for use in molecular dynamics simulations. Rolling these interactions into the bond-valence framework would produce behavior similar to hard-sphere repulsive or van der Waals terms, but would more flexibly account for the complete bonding environment. The overall improvement in valence sums was robust, was maintained outside the calibration set, and was invariant to elemental substitution. We conclude that this minor alteration of the bond-valence approach will significantly improve bond-valence models in conjunction with other recent extensions of the approach.

Keywords: Crystal structure; bond valence; ligand; silicate; aluminosilicate
Received: 2013-11-18
Accepted: 2014-7-15
Published Online: 2015-1-10
Published in Print: 2015-1-1

© 2015 by Walter de Gruyter Berlin/Boston

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  9. High-pressure high-temperature transitions in MgCr2O4 and crystal structures of new Mg2Cr2O5 and post-spinel MgCr2O4 phases with implications for ultrahigh-pressure chromitites in ophiolites
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  16. Chlorine-hydroxyl diffusion in pargasitic amphibole
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  25. Phase relationships in the system K2CO3-CaCO3 at 6 GPa and 900–1450 °C
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  27. Synthetic and natural ammonium-bearing tourmaline
  28. Anhydrite stability and the effect of Ca on the behavior of sulfur in felsic magmas
  29. Nuragheite, Th(MoO4)2·H2O, The Second Natural Thorium Molybdate And Its Relationships To Ichnusaite And Synthetic Th(MoO4)2†
  30. Structural Effects On Incorporated Water In Carbonated Apatites
  31. New Constraints On Electron-Beam Induced Halogen Migration In Apatite
  32. Origin Of The Lunar Highlands Mg-Suite: An Integrated Petrology, Geochemistry, Chronology, And Remote Sensing Perspective
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  34. Hydrothermal Synthesis And Crystal Structure Of Also4(Oh): A Titanite-Group Member
  35. New Mineral Names
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https://doi.org/10.2138/am-2015-4810
Keywords for this article
Crystal structure; bond valence; ligand; silicate; aluminosilicate

Articles in the same Issue

  1. The American Mineralogist at 100 years, and a mineralogy renaissance
  2. At the blurry edge of mineralogy
  3. Mineral evolution and Earth history
  4. Franciscan geologic history constrained by tectonic/olistostromal high-grade metamafic blocks in the iconic California Mesozoic-Cenozoic accretionary complex
  5. The rapid expansion of environmental mineralogy in unconventional ways: Beyond the accepted definition of a mineral, the latest technology, and using nature as our guide
  6. Microelectronic junctions in arsenian pyrite due to impurity and mixed sulfide heterogeneity
  7. The structure of water-saturated carbonate melts
  8. In-situ measurements of fluorine and chlorine speciation and partitioning between melts and aqueous fluids in the Na2O-Al2O3-SiO2-H2O system
  9. High-pressure high-temperature transitions in MgCr2O4 and crystal structures of new Mg2Cr2O5 and post-spinel MgCr2O4 phases with implications for ultrahigh-pressure chromitites in ophiolites
  10. Mid-infrared emission spectroscopy and visible/near-infrared reflectance spectroscopy of Fe-sulfate minerals
  11. Megacrystic zircon with planar fractures in miaskite-type nepheline pegmatites formed at high pressures in the lower crust (Ivrea Zone, southern Alps, Switzerland)
  12. Tourmaline as a petrogenetic monitor of the origin and evolution of the Berry-Havey pegmatite (Maine, U.S.A.)
  13. Applications of Hirshfeld surfaces to mineralogy: An example of alumohydrocalcite, and the classification of the dundasite group minerals
  14. Optical absorption anisotropy of high-density, wide-gap, high-hardness SiO2 polymorphs seifertite, stishovite, and coesite
  15. The system Na2CO3-FeCO3 at 6 GPa and its relation to the system Na2CO3-FeCO3-MgCO3
  16. Chlorine-hydroxyl diffusion in pargasitic amphibole
  17. The use of cation-cation and anion-anion bonds to augment the bond-valence model
  18. AIM analysis and the form of the bond-valence equation
  19. Atomistic simulation on mixing thermodynamics of calcite-smithsonite solid solutions
  20. Combined geochemistry and geochronology constrains coupled subduction of oceanic and continental crust in the Huwan shear zone, central China
  21. Near-infrared investigation of folding sepiolite
  22. First-principles study of sulfur isotope fractionation in pyrite-type disulfides
  23. Tetrataenite in terrestrial rock
  24. Thermo-compression of pyrope-grossular garnet solid solutions: Non-linear compositional dependence
  25. Phase relationships in the system K2CO3-CaCO3 at 6 GPa and 900–1450 °C
  26. Trace-element partitioning between plagioclase, alkali feldspar, Ti-magnetite, biotite, apatite, and evolved potassic liquids from Campi Flegrei (Southern Italy)
  27. Synthetic and natural ammonium-bearing tourmaline
  28. Anhydrite stability and the effect of Ca on the behavior of sulfur in felsic magmas
  29. Nuragheite, Th(MoO4)2·H2O, The Second Natural Thorium Molybdate And Its Relationships To Ichnusaite And Synthetic Th(MoO4)2†
  30. Structural Effects On Incorporated Water In Carbonated Apatites
  31. New Constraints On Electron-Beam Induced Halogen Migration In Apatite
  32. Origin Of The Lunar Highlands Mg-Suite: An Integrated Petrology, Geochemistry, Chronology, And Remote Sensing Perspective
  33. An In Situ High-Pressure Nmr Study Of Sodium Coordination Environment Compressibility In Albite Glass
  34. Hydrothermal Synthesis And Crystal Structure Of Also4(Oh): A Titanite-Group Member
  35. New Mineral Names
  36. Book Review: Thermal Remote Sensing Of Active Volcanoes: A User’S Manual
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