Abstract
The crystal structures of an elbaite, Na0.591Ca0.118 (Al1.395Fe0.007Mn0.390Li1.208)Al6(Si5.986Al0.014O18(BO3)(OH)4,a=15.866(2),c=7.113(1) A,V=1550.4(6) A3,R3m, Z=3, and a schorl, Na0.659Ca0.081 (Al0.245Fe1.680Mn0.013Ti0.078Mg0.860Li0.122)Al6(Si5.901Al0.099)O18(BO3)(OH)4,a=15.985(2),c=7.178(1) A,V=1588.4(6) A3,R3m, Z=3, have been refined by single-crystal and Rietveld methods to R indices of 2.0/5.9 and 1.7/6.5%, respectively. Half-normal probability analysis of the two sets of results shows that the Rietveld method produces site-scattering values and atomic positions that are accurate. This indicates that the Rietveld method should be a useful technique for the characterization of run products in tourmaline-systhesis experiments as well as synthetic ones having complicated crystal structures.
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