Crystal structure of morimotoite from Ice River, Canada

The crystal structure of a morimotoite garnet, ideally Ca-3(Ti4+Fe2+)Si3O12, from the Ice River alkaline complex, British Columbia, Canada was refined by the Rietveld method, space group Ia (3) over bard, and monochromatic synchrotron high-resolution powder X-ray diffraction (HRPXRD) data. Electron-microprobe analysis indicates a homogeneous sample with a formula {Ca2.91Mg0.05Mn0.332+}(Sigma 3)[Ti1.09Fe0.463+Fe0.372+Mg0.08](Sigma 2)(Si2.36Fe0.513+Al0.14)(Sigma 3)O-12. The HRPXRD data show a two-phase intergrowth. The reduced chi(2) and overall R(F-2) Rietveld refinement values are 1.572 and 0.0544, respectively. The weight percentage, unit-cell parameter (A), distances (A), and site occupancy factors (sofs) for phase-1 are as follows: 76.5(1)%, a = 12.156 98(1) angstrom, average <Ca-O> = 2.4383, Ti-O = 2.011(1), Si-O = 1.693(1) angstrom, Ca(sof) = 0.943(2), Ti(sof) = 0.966(2), and Si(sof) = 1.095(3). The corresponding values for phase-2 are 23.5(1)%, a = 12.160 67(2) angstrom, average <Ca-O> = 2.452, Ti-O = 1.988(3), SiO = 1.704(3) A, Ca(sof) = 1.063(7), Ti(sof) = 1.187(7), and Si(sof) = 1.220(8). The two phases cause strain that arises from structural mismatch and gives rise to low optical anisotropy. Because the two phases are structurally quite similar, a refinement using a single-phase model with anisotropic displacement parameters shows no unusual displacement ellipsoid for the O atom that requires a "split O-atom position", as was done in previous studies. (C) 2014 International Centre for Diffraction Data.