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W2031066043 abstract "The structure of synthetic YbFeMnO 4 has been refined by single-crystal X-ray diffraction. Space group R bar 3 m , a = 3.4580 (1), c = 25.647 (3) Å, V = 265.59 (3) Å 3 , Z = 3. Yb is in octahedral coordination, whereas Fe and Mn are disordered on a single crystallographic type of trigonal bipyramid, in which the cation is off-centred from the basal plane. Assuming perfect stoichiometry, R 1 = 0.0195, but the charge distribution (CD) analysis suggests incomplete occupation of the Yb site. Refinement of the occupancy lowers R 1 to 0.0175, resulting in s.o.f.(Yb) = 0.963 (3), with a significant improvement of the Fourier difference. The electroneutrality is likely preserved through incomplete occupancy of one of the two oxygen sites: the compound is thus non-stoichiometric, with the formula Yb 0.963 FeMnO 3.945 . Another mechanism for preserving the electroneutrality is the oxidation of a small amount of Mn 2+ to Mn 3+ , which is, however, less probable because of the reduction conditions in which the sample was synthesized. Both models give a satisfactorily CD result, but they cannot be definitively distinguished by X-ray data." @default.
W2031066043 created "2016-06-24" @default.
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W2031066043 date "2000-10-01" @default.
W2031066043 modified "2023-10-14" @default.
W2031066043 title "Crystal structure and charge distribution of YbFeMnO<sub>4</sub>" @default.
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W2031066043 doi "https://doi.org/10.1107/s0108768100005383" @default.
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