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) Angstrom, beta = 109.398 (1)degrees; the refinement with 14 structural parameters for 165 reflections in the pattern leads to R-wp = 17.61%, R-p = 13.25%, R-B = 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.