Home The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
Article
Licensed
Unlicensed Requires Authentication

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

  • Roberto Dovesi EMAIL logo , Marco De La Pierre , Anna M. Ferrari , Fabien Pascale , Lorenzo Maschio and Claudio M. Zicovich-Wilson
Published/Copyright: April 2, 2015
Become an author with De Gruyter Brill
Author Information
American Mineralogist
From the journal American Mineralogist Volume 96 Issue 11-12

Abstract

The IR vibrational properties and the corresponding reflectance spectra of the six most common members of the garnet family (pyrope Mg3Al2Si3O12, almandine Fe3Al2Si3O12, spessartine Mn3Al2Si3O12, grossular Ca3Al2Si3O12, uvarovite Ca3Cr2Si3O12, and andradite Ca3Fe2Si3O12) were simulated at the ab initio level with the CRYSTAL09 code by using a large all-electron Gaussian-type basis set and the B3LYP hybrid functional. The 17 IR active F1u transverse optical (TO) and longitudinal optical (LO) frequencies, the oscillator strengths, the high frequency and static dielectric constants, and the reflectance spectrum were computed. The agreement with experiments for the TO and LO peaks is always excellent, the mean absolute difference for the whole set of data (overall 178 peaks) being 5 cm-1. Oscillator strengths, calculated from the mass-weighted effective Born charges, are found in semi-quantitative agreement with the experimental data. The reflectance spectra, simulated through the classical dispersion relation, reproduce the experimental curves extremely well. The availability of the full set of simulated frequencies and intensities, obtained by using uniform computational tools (computer code, variational basis sets, density functional), permits the establishment of correlations between IR wavenumbers and structural features suggested, but only partially documented, in the past

Keywords : Garnet; IR frequencies; IR intensities; reflectance spectrum; ab initio calculations; all-electron gaussian basis sets; B3LYP functional; CRYSTAL code
Received: 2011-2-4
Accepted: 2011-6-29
Published Online: 2015-4-2
Published in Print: 2011-11-1

© 2015 by Walter de Gruyter Berlin/Boston

Articles in the same Issue

  1. In situ stress-strain measurements in a deformation-DIA apparatus at P-T conditions of the upper part of the mantle transition zone
  2. Element diffusion rates in lunar granulitic breccias: Evidence for contact metamorphism on the Moon
  3. The crystal structure of franckeite, Pb21.7Sn9.3Fe4.0Sb8.1S56.9
  4. Ammonium vermiculite in schists from the Betic Cordillera (Spain)
  5. Natrolite is not a “soda-stone” anymore: Structural study of alkali (Li+), alkaline-earth (Ca2+, Sr2+, Ba2+) and heavy metal (Cd2+, Pb2+, Ag+) cation-exchanged natrolites
  6. Analysis of hydrogen in olivine by SIMS: Evaluation of standards and protocol
  7. New accurate elastic parameters for the forsterite-fayalite solid solution
  8. In-situ mid/far micro-FTIR spectroscopy to trace pressure-induced phase transitions in strontium feldspar and wadsleyite
  9. Structural study of the coherent dehydration of wadsleyite
  10. An atomic force microscopy study of diamond dissolution features: The effect of H2O and CO2 in the fluid on diamond morphology
  11. Unraveling the stacking structure in tubular halloysite using a new TEM with computer-assisted minimal-dose system
  12. High-pressure structural behavior of α-Fe2O3 studied by single-crystal X-ray diffraction and synchrotron radiation up to 25 GPa
  13. The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
  14. On the presence of OH defects in the zircon-type phosphate mineral xenotime, (Y,REE)PO4
  15. Cesium and strontium incorporation into zeolite-type phases during homogeneous nucleation from caustic solutions
  16. Electrical conductivity of albite at high temperatures and high pressures
  17. Crystal-chemical and structural characterization of fluorapatites in ejecta from Somma-Vesuvius volcanic complex
  18. In situ ion-microprobe determination of trace element partition coefficients for hornblende, plagioclase, orthopyroxene, and apatite in equilibrium with natural rhyolitic glass, Little Glass Mountain Rhyolite, California
  19. In situ FTIR investigations at varying temperatures on hydrous components in rutile
  20. Methods to analyze metastable and microparticulate hydrated and hydrous iron sulfate minerals
  21. Crystal chemistry of Ti-rich ferriallanite-(Ce) from Cape Ashizuri, Shikoku Island, Japan
  22. Replacement of pyrrhotite by pyrite and marcasite under hydrothermal conditions up to 220 °C: An experimental study of reaction textures and mechanisms
  23. Argandite, Mn7(VO4)2(OH)8, the V analogue of allactite from the metamorphosed Mn ores at Pipji, Turtmann Valley, Switzerland
  24. Murchisite, Cr5S6, a new mineral from the Murchison meteorite
https://doi.org/10.2138/am.2011.3804
Keywords for this article
Garnet; IR frequencies; IR intensities; reflectance spectrum; ab initio calculations; all-electron gaussian basis sets; B3LYP functional; CRYSTAL code

Articles in the same Issue

  1. In situ stress-strain measurements in a deformation-DIA apparatus at P-T conditions of the upper part of the mantle transition zone
  2. Element diffusion rates in lunar granulitic breccias: Evidence for contact metamorphism on the Moon
  3. The crystal structure of franckeite, Pb21.7Sn9.3Fe4.0Sb8.1S56.9
  4. Ammonium vermiculite in schists from the Betic Cordillera (Spain)
  5. Natrolite is not a “soda-stone” anymore: Structural study of alkali (Li+), alkaline-earth (Ca2+, Sr2+, Ba2+) and heavy metal (Cd2+, Pb2+, Ag+) cation-exchanged natrolites
  6. Analysis of hydrogen in olivine by SIMS: Evaluation of standards and protocol
  7. New accurate elastic parameters for the forsterite-fayalite solid solution
  8. In-situ mid/far micro-FTIR spectroscopy to trace pressure-induced phase transitions in strontium feldspar and wadsleyite
  9. Structural study of the coherent dehydration of wadsleyite
  10. An atomic force microscopy study of diamond dissolution features: The effect of H2O and CO2 in the fluid on diamond morphology
  11. Unraveling the stacking structure in tubular halloysite using a new TEM with computer-assisted minimal-dose system
  12. High-pressure structural behavior of α-Fe2O3 studied by single-crystal X-ray diffraction and synchrotron radiation up to 25 GPa
  13. The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
  14. On the presence of OH defects in the zircon-type phosphate mineral xenotime, (Y,REE)PO4
  15. Cesium and strontium incorporation into zeolite-type phases during homogeneous nucleation from caustic solutions
  16. Electrical conductivity of albite at high temperatures and high pressures
  17. Crystal-chemical and structural characterization of fluorapatites in ejecta from Somma-Vesuvius volcanic complex
  18. In situ ion-microprobe determination of trace element partition coefficients for hornblende, plagioclase, orthopyroxene, and apatite in equilibrium with natural rhyolitic glass, Little Glass Mountain Rhyolite, California
  19. In situ FTIR investigations at varying temperatures on hydrous components in rutile
  20. Methods to analyze metastable and microparticulate hydrated and hydrous iron sulfate minerals
  21. Crystal chemistry of Ti-rich ferriallanite-(Ce) from Cape Ashizuri, Shikoku Island, Japan
  22. Replacement of pyrrhotite by pyrite and marcasite under hydrothermal conditions up to 220 °C: An experimental study of reaction textures and mechanisms
  23. Argandite, Mn7(VO4)2(OH)8, the V analogue of allactite from the metamorphosed Mn ores at Pipji, Turtmann Valley, Switzerland
  24. Murchisite, Cr5S6, a new mineral from the Murchison meteorite
Sign up now to receive a 20% welcome discount
Institutional Access
How does access work?
Have an idea on how to improve our website?
Please write us.
© 2025 De Gruyter Brill
Downloaded on 25.9.2025 from https://www.degruyterbrill.com/document/doi/10.2138/am.2011.3804/html?lang=en
Scroll to top button