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Acta Crystallogr B. 2004 Feb;60(Pt 1):10-20. Epub 2004 Jan 21.

Jahn-Teller distortions, cation ordering and octahedral tilting in perovskites.

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Ohio State University, Columbus, OH 43210, USA.


In transition metal oxides, preferential occupation of specific d orbitals on the transition metal ion can lead to the development of a long-range ordered pattern of occupied orbitals. This phenomenon, referred to as orbital ordering, is usually observed indirectly from the cooperative Jahn-Teller distortions (CJTDs) that result as a consequence of the orbital ordering. This paper examines the interplay between orbital ordering, octahedral tilting and cation ordering in perovskites. Both ternary AMX(3) perovskites containing an active Jahn-Teller (J-T) ion on the octahedral site and quaternary A(2)MM'X(6) perovskites containing a J-T ion on one-half of the octahedral sites have been examined. In AMX(3) perovskites, the tendency is for the occupied 3d(3x2-r2) and 3d(3z2-r2) orbitals to order in the ac plane, as exemplified by the crystal structures of LaMnO(3) and KCuF(3). This arrangement maintains a favorable coordination environment for the anion sites. In AMX(3) perovskites, octahedral tilting tends to enhance the magnitude of the J-T distortions. In A(2)MM'X(6) perovskites, the tendency is for the occupied 3d(3z2-r2) orbitals to align parallel to the c axis. This pattern maintains a favorable coordination environment about the symmetric M'-cation site. The orbital ordering found in rock-salt ordered A(2)MM'X(6) perovskites is compatible with octahedral rotations about the c axis (Glazer tilt system a(0)a(0)c(-)) but appears to be incompatible with GdFeO(3)-type octahedral tilting (tilt system a(-)b(+)a(-)).

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