Neutron powder diffraction of forsterite, Mg₂SiO₄: a comparison with single-crystal investigations

Neutron time-of-flight powder data have been collected for forsterite [Mg₂SiO₄; Pbnm (D¹⁶_2h, No. 62); Z = 4, a = 4.7534 (1), b = 10.1989 (2), c = 5.9813 (1) Å] with the ZING-P' high-resolution diffractometer at Argonne National Laboratory. Forty-seven variables, including anisotropic temperature-factor coefficients, were refined with a profile-fitting procedure to R(profile) = 2.10% and R(Rietveld) = 3.53%. Positional and thermal parameters are in good agreement with those determined from recent X-ray and neutron single-crystal diffraction experiments. Results suggest that powder data can be used to obtain accurate positional parameters and reasonable temperature factors for moderately complex structures.