Refinement of the crystal structure of scandium oxide

Abstract

The crystal structure of Sc2O3 (C-type; a0 = 9.8459 ± 15 Å at 20 ± 2 °C) was refined from X-ray powder diffractometer data. Isotropic individual temperature factors were used in full-matrix F (19 reflections) and F2 (41 reflections) programs. The positional parameters were determined as u(Sc) = −0.0355 ± 1, x(O) = 0.3933 ± 3, y(O) = 0.1513 ± 3, and z(O) = 0.3835 ± 3. The merits and limitations of refining from careful powder diffractometer data are briefly discussed.