Ab initio structure determination of Li2MnO3 from X-ray powder diffraction data

The results of the structural determination of Li2MnO3 from X-ray powder diffraction data and the refinement by the Rietveld technique are presented. The Li2MnO3 structure has a monoclinic cell with space group C2/m (Z = 4) and cell parameters a = 4.9246(1), b = 8.5216 (1), c = 5.0245 (1) A, β = 109.398 (1) ; the refinement with 14 structural parameters for 165 reflections in the pattern leads to Rwp = 17.61%, Rp = 13.25%, RB = 7.07% and S = 3.52. Such a solution agrees with a single-crystal structure determination previously reported in the literature and allows other hypotheses to be rejected. (orig.)