Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li3xNd2/3–xTiO3 Perovskites
作者： Artem M. Abakumov , Rolf Erni , Alexander A. Tsirlin , Marta D. Rossell , Dmitry Batuk
DOI: 10.1021/CM4012052
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摘要: Perovskite-structured titanates with layered A-site ordering form remarkably complex superstructures. Using transmission electron microscopy, synchrotron X-ray and neutron powder diffraction, ab initio structure relaxation, we present the structural solution of incommensurately modulated Li3xNd2/3–xTiO3 perovskites (x = 0.05, superspace group Pmmm(α1,1/2,0)000(1/2,β2 0)000, a 3.831048(5) A, b 3.827977(4) c 7.724356(8) q1 0.45131(8)a* + 1/2b*, q2 1/2a* 0.41923(4)b*). In contrast to earlier conjectures on nanoscale compositional phase separation in these materials, all peculiarities superstructure can be understood terms displacive modulations related an intricate octahedral tilting pattern. It involves fragmenting pattern out-of-phase tilted TiO6 octahedra around a- b-axes into antiphase domains, superimposed domains either pronounced or suppressed in-phase tilt component c-axis. The compet...
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