Crystal structures of quartz and magnesium germanate by profile analysis of synchrotron-radiation high-resolution powder data

Abstract

High-resolution synchrotron-radiation powder data for quartz and Mg2GeO4, an olivine homologue, were obtained with a 365 mm long parallel-slit collimator with 0.05° aperture. The crystal structures were refined using a pseudo-Voigt profile fitting function and POWLS. Fourier maps were calculated from the measured structure factors of the germanate. The results for quartz were in good agreement with single-crystal data and R(Bragg) increased from 1.35 to 2.20% as the number of reflections included in the refinement increased from 46 to 119; the e.s.d.'s of the positional parameters were 4 to 8 × 10−4. The germanate gave R(Bragg) 4.85% using 77 Miller planes and the e.s.d.'s were 4 to 42 × 10−4. Special attention was given to the profile fitting function and the non-random particle distributions. The JCPDS Diffraction File Nos. will be reported in a later communication.