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Neutron powder diffraction of forsterite, Mg 2 SiO 4 : a comparison with single‐crystal investigations
Author(s) -
Lager G. A.,
Ross F. K.,
Rotella F. J.,
Jorgensen J. D.
Publication year - 1981
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889881008935
Subject(s) - forsterite , neutron diffraction , materials science , powder diffraction , diffractometer , crystallography , rietveld refinement , powder diffractometer , analytical chemistry (journal) , anisotropy , diffraction , neutron , single crystal , crystal structure , mineralogy , chemistry , optics , nuclear physics , physics , chromatography
Neutron time‐of‐flight powder data have been collected for forsterite [Mg 2 SiO 4 ; Pbnm ( D 16 2 h , 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.