Determination of site population in olivine: Warnings on X-ray data treatment and refinement
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Marcello Merli
,
Roberta Oberti
Abstract
Leverage analysis enables identification of reflections with the greatest influence on the estimate of each refined variable, and thus may be an important tool to improve standard structure-refinement procedures, especially in the case of minerals with complex composition. In this work, leverage analysis was used to investigate in detail the influence of each reflection in high-resolution X-ray diffraction data collected from olivine, a mineral often used to model order-disorder processes and to calculate temperatures of closure and cooling rates of host rocks. Particular attention was paid to the estimate of the scattering power at the cation sites, that are crucial for the above studies. Various procedures for data correction and refinement were also investigated, and the different possible choices were compared to choose the strategy that provides the best results.
The presence of high-leverage weak reflections in olivine strongly suggests that systematic data truncation according to intensity threshold should be avoided. The estimates of the site-scatterings obtained under the different conditions tested are very close (always ≤3 σ); they are often smaller than those which may be obtained from electron-microprobe analysis under different experimental conditions or on inhomogeneous (zoned) crystals. Chemical data should thus not be routinely used to constrain the refinement procedure and/or to optimize final site-populations, provided that appropriate errors are given; on the other hand, they are valuable to appreciate the presence and the amounts of very minor, sometimes unexpected, substituents. Our tests show that precision better than 0.001 in site-occupancy determination (sometimes claimed in the literature) is probably not achieved.
© 2015 by Walter de Gruyter Berlin/Boston
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Articles in the same Issue
- Self diffusion of Si and O in dacitic liquid at high pressures
- The effect of anhydrous composition on water solubility in granitic melts
- Stability and phase relations of Ca[ZnSi3]O8, a new phase with feldspar structure in the system CaO-ZnO-SiO2
- Magmatic Na-rich phlogopite in a suite of gabbroic crustal xenoliths from Volcán San Pedro, Chilean Andes: Evidence for a solvus relation between phlogopite and aspidolite
- The influence of T, aSiO₂, and fO₂ on exsolution textures in Fe-Mg olivine: An example from augite syenites of the Ilimaussaq Intrusion, South Greenland
- An experimental study of the external reduction of olivine single crystals
- Determination of site population in olivine: Warnings on X-ray data treatment and refinement
- Structural properties of ferromagnesian cordierites
- A calorimetric study of zoisite and clinozoisite solid solutions
- Mineralogy of lead in a soil developed on a Pb-mineralized sandstone (Largentière, France)
- Experimental mixtures of smectite and rectorite: Re-investigation of “fundamental particles” and “interparticle diffraction”
- Hydrothermal reactivity of Lu-saturated smectites: Part I. A long-range order study
- Hydrothermal reactivity of Lu-saturated smectites: Part II. A short-range order study
- Pulsed field gradient proton NMR study of the self-diffusion of H2O in montmorillonite gel: Effects of temperature and water fraction
- Structural environment and oxidation state of Mn in goethite-groutite solid-solutions
- Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal Mn3+ hydrogarnet, henritermierite
- Electric field gradient tensors at the aluminum sites in the Al2SiO5 polymorphs from CCD high-resolution X-ray diffraction data: Comparison with 27Al NMR results
- Sodium cation dynamics in nitrate cancrinite: A low and high temperature 23Na and 1H MAS NMR study and high temperature Rietveld structure refinement
- O-D…O bond geometry in OD-chondrodite
- Refinement of hydrogen positions in synthetic hydroxyl-clinohumite by powder neutron diffraction
- In situ dehydration of yugawaralite
- Molecular dynamics simulation of phase transitions and melting in MgSiO3 with the perovskite structure—Comment
- Reply to Comment on “Molecular dynamics simulation of phase transitions and melting in MgSiO3 with the perovskite structure”
