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Structural relaxation around substitutional Cr3+ in pyrope garnet

  • Amélie Juhin EMAIL logo , Georges Calas , Delphine Cabaret , Laurence Galoisy and Jean-Louis Hazemann
Published/Copyright: April 1, 2015
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American Mineralogist
From the journal American Mineralogist Volume 93 Issue 5-6

Abstract

The structural environment of substitutional Cr3+ ion in a natural pyrope Mg3Al2Si3O12 has been investigated by Cr K-edge extended X-ray absorption fine structure (EXAFS) and X-ray absorption near edge structure (XANES) coupled with first-principles computations. The Cr-O distance is close to that in knorringite Mg3Cr2Si3O12, indicating a nearly full relaxation of the first neighbors. The local C3i symmetry of the octahedral Y site is retained during Cr-Al substitution. The second and third shells of neighbors (Mg and Si) relax only partially. Site relaxation is accommodated by strain-induced bond buckling, with angular tilts of the Si-centered tetrahedra around the Cr-centered octahedron, and by a deformation of the Mg-centered dodecahedra.

Keywords: Cr-pyrope; relaxation; XAS; ab initio; trace elements and REE; chromium; crystal structure; garnet; quantum mechanical calculations
Received: 2007-10-16
Accepted: 2007-12-18
Published Online: 2015-4-1
Published in Print: 2008-5-1

© 2015 by Walter de Gruyter Berlin/Boston

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https://doi.org/10.2138/am.2008.2823
Keywords for this article
Cr-pyrope; relaxation; XAS; ab initio; trace elements and REE; chromium; crystal structure; garnet; quantum mechanical calculations

Articles in the same Issue

  1. The crystal structure of vurroite, Pb20Sn2(Bi,As)22S54Cl6: OD-character, polytypism, twinning, and modular description
  2. Mineralogy of the Paso Robles soils on Mars
  3. Dingdaohengite-(Ce) from the Bayan Obo REE-Nb-Fe Mine, China: Both a true polymorph of perrierite-(Ce) and a titanic analog at the C1 site of chevkinite subgroup
  4. Thermal equation of state of CaGeO3 perovskite
  5. Quantitative absorbance spectroscopy with unpolarized light: Part I. Physical and mathematical development
  6. Quantitative absorbance spectroscopy with unpolarized light: Part II. Experimental evaluation and development of a protocol for quantitative analysis of mineral IR spectra
  7. Oxide-melt solution calorimetry of selenides: Enthalpy of formation of zinc, cadmium, and lead selenide
  8. Precise dating of biotite in distal volcanic ash: Isolating subtle alteration using 40Ar/39Ar laser incremental heating and electron microprobe techniques
  9. Rationale for the existence of four- and eight-reversals in antigorite
  10. Structural relaxation around substitutional Cr3+ in pyrope garnet
  11. Metasomatic thorite and uraninite inclusions in xenotime and monazite from granitic pegmatites, Hidra anorthosite massif, southwestern Norway: Mechanics and fluid chemistry
  12. Interlayer potassium and its neighboring atoms in micas: Crystal-chemical modeling and XANES spectroscopy
  13. Effect of chemical environment on the hydrogen-related defect chemistry in wadsleyite
  14. Fracture toughness, hardness, and elastic modulus of kyanite investigated by a depth-sensing indentation technique
  15. Crystal chemistry of the natrojarosite-jarosite and natrojarosite-hydronium jarosite solid-solution series: A synthetic study with full Fe site occupancy
  16. A new experimental thin film approach to study mobility and partitioning of elements in grain boundaries: Fe-Mg exchange between olivines mediated by transport through an inert grain boundary
  17. Titanium as a cathodoluminescence activator in alkali feldspars
  18. Biogenic vs. abiogenic magnetite nanoparticles: A XMCD study
  19. Solubility of andradite, Ca3Fe2Si3O12, in a 10 mol% NaCl solution at 800 °C and 10 kbar: Implications for the metasomatic origin of grandite garnet in calc-silicate granulites
  20. A 3D reconstruction of plagioclase crystals in a synthetic basalt
  21. Rudashevskyite, the Fe-dominant analogue of sphalerite, a new mineral: Description and crystal structure
  22. Birchite, a new mineral from Broken Hill, New South Wales, Australia: Description and structure refinement
  23. Crystal structure of synthetic Al4B2O9: A member of the mullite family closely related to boralsilite
  24. Interaction of gypsum with As(V)-bearing aqueous solutions: Surface precipitation of guerinite, sainfeldite, and Ca2NaH(AsO4)2·6H2O, a synthetic arsenate
  25. Jahnsite-(NaFeMg), a new mineral from the Tip Top mine, Custer County, South Dakota: Description and crystal structure
  26. Evidence for anomalously large degree of polymerization in Mg2SiO4 glass and melt
  27. Theoretical infrared absorption coefficient of OH groups in minerals
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