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Crystal structure of a birefringent andradite–grossular from Crowsnest Pass, Alberta, Canada

Published online by Cambridge University Press:  28 October 2013

Sytle M. Antao  and
Allison M. Klincker
Sytle M. Antao*
Affiliation:
Department of Geoscience, University of Calgary, Calgary, Alberta T2N 1N4, Canada
Allison M. Klincker
Affiliation:
Department of Geoscience, University of Calgary, Calgary, Alberta T2N 1N4, Canada
*
a)Author to whom correspondence should be addressed. Electronic mail: antao@ucalgary.ca.
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Abstract

The structure of a birefringent andradite–grossular sample was refined using single-crystal X-ray diffraction (SCD) and synchrotron high-resolution powder X-ray diffraction (HRPXRD) data. Electron-microprobe results indicate a homogeneous composition of {Ca2.88Mn2+0.06Mg0.04Fe2+0.03}Σ3[Fe3+1.29Al0.49Ti4+0.17Fe2+0.06] Σ2(Si2.89Al0.11) Σ3O12. The Rietveld refinement reduced χ2 = 1.384 and overall R (F2) = 0.0315. The HRPXRD data show that the sample contains three phases. For phase-1, the weight %, unit-cell parameter (Å), distances (Å), and site occupancy factor (sof) are 62.85(7)%, a = 12.000 06(2), average <Ca–O> = 2.4196, Fe–O = 1.9882(5), Si–O = 1.6542(6) Å, Ca(sof) = 0.970(2), Fe(sof) = 0.763(1), and Si(sof) = 0.954(2). The corresponding data for phase-2 are 19.14(9)%, a = 12.049 51(2), average <Ca–O> = 2.427, Fe–O = 1.999(1), Si–O = 1.665(1) Å, Ca(sof) = 0.928(4), Fe(sof) = 0.825(3), and Si(sof) = 0.964(4). The corresponding data for phase-3 are 18.01(9)%, a = 12.019 68(3), average <Ca–O> = 2.424, Fe–O = 1.992(2), Si–O = 1.658(2) Å, Ca(sof) = 0.896(5), Fe(sof) = 0.754(4), and Si(sof) = 0.936(5). The fine-scale coexistence of the three phases causes strain that arises from the unit-cell and bond distances differences, and gives rise to strain-induced birefringence. The results from the SCD are similar to the dominant phase-1 obtained by the HRPXRD, but the SCD misses the minor phases.

Keywords

andraditegrossularbirefringencethree-phase intergrowthRietveld refinementHRPXRDsingle-crystal X-ray diffractionelectron microprobe
Type
Technical Articles
Information
Powder Diffraction , Volume 29 , Issue 1 , March 2014 , pp. 20 - 27
Copyright
Copyright © International Centre for Diffraction Data 2013 

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