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

Abstract

Stoichiometric Li _1+x Mn _2–x O ₄ has been synthesised from LiOH·H ₂ O and manganese(III) acetate. The structure of the compound so formed (Li _1+x Mn _2–x O ₄ , x=0.14) has been refined from neutron powder diffraction data. The sample contained an impurity phase of ca. 5 wt% Li ₂ MnO ₃ . 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).