Disappearance of peculiarly large atomic displacement in the high-temperature phase of magnetite with substitution of Fe2+ by Ni2+ and Mn2+

Kitamura, T.; Niimi, T.; Okudera, H.

doi:10.1107/S2052520625009928

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 4
Residual density, Δρ, map after structure refinements of mgt#2 with different data truncation thresholds. Horizontal: a + b; vertical: c. Only 1/4 of the section for one cell is shown. Red region: positive; blue region: negative. Contours at every 0.5 e Å⁻³. Zero contours are omitted. Each of least-squares calculations employed reflections which obeyed the following conditions. (a) | $[{\overline F}_{\rm obs}]$ | ≥ 3σ( $[{\overline F}_{\rm obs}]$ ) (common); R(F) = 0.022, S = 2.21 for 236 reflections. (b) 0.35 ≤ sinθ/λ (29.0° ≤ 2θ); R(F) = 0.021, S = 2.12 for 226 reflections. (c) |F_obs|_max < 1.5 × |F_obs|_min among equivalent reflections; R(F) = 0.0125, S = 1.91 for 190 reflections. (d) |F_obs|_max < 1.05 × |F_obs|_min among equivalent reflections; R(F) = 0.007, S = 1.01 for 79 reflections.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 82| Part 1| February 2026| Pages 98-107

https://doi.org/10.1107/S2052520625009928

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