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<i>Ab Initio</i>Structure Determination of Li<sub>2</sub>MnO<sub>3</sub>from X-ray Powder Diffraction Data
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1997
Year
Materials ScienceInorganic ChemistryX-ray CrystallographyCrystal StructureX-ray SpectroscopyLi2mno3 StructureRietveld TechniqueLi-ion Battery MaterialsEngineeringNatural SciencesX-ray DiffractionStructure ElucidationChemistryCell ParametersInorganic MaterialCrystallographyCrystal Structure Design
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) Å, 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.