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) Å, β = 109...

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Bibliographic Details
Published in:Journal of applied crystallography 1997-04, Vol.30 (2), p.123-127
Main Authors: Massarotti, V., Bini, M., Capsoni, D., Altomare, A., Moliterni, A. G. G.
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Inorganic compounds
Physics
Salts
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary: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.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889896012460