Neutron diffraction study of stoichiometric spinel Li1+xMn2–xO4 showing octahedral 16c-site Li-occupation

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Helena Berg, Erik M. Kelder and John O. Thomas


Abstract

Stoichiometric Li1+xMn2–xO4 has been synthesised from LiOH·H2O and manganese(III) acetate. The structure of the compound so formed (Li1+xMn2–xO4, x=0.14) has been refined from neutron powder diffraction data. The sample contained an impurity phase of ca. 5 wt% Li2MnO3. Under these conditions, two-phase Rietveld refinement showed lithium ions to occupy both tetrahedral 8a-sites (100% occupancy) and octahedral 16c-sites (7.0% occupancy); this 16c-site occupation has not been observed previously. Manganese ions occupy octahedral 16d-sites (93.0% occupancy).


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