Determination of the modulated structure of Sr14/11CoO3 through a (3 + 1)-dimensional space description and using non-harmonic ADPs

Abstract
Sr14/11CoO3 (i.e. Sr14Co11O33, tetradecastrontium undecacobalt tritriacontaoxide), a new phase in the hexagonal perovskite Sr x CoO3 system, has been prepared and its structure solved from single-crystal X-ray data within the (3 + 1)-dimensional formalism. Sr14/11CoO3 crystallizes in the trigonal symmetry, R3¯m(00γ)0s superspace group with the following lattice parameters: as = 9.508 (2), cs = 2.5343 (7) Å, q = 0.63646 (11)c * and Vs = 198.40 (13) Å3. With the commensurate versus incommensurate test not being conclusive, the structure was considered as commensurate (P32 three-dimensional space group), but refined within the (3 + 1)-dimensional formalism to a residual factor R = 0.0351 for 47 parameters and 1169 independent reflections. Crenel functions were used for the oxygen and cobalt description and a Gram–Charlier expansion up to the third order of the atomic displacement parameter was employed for one Co atom. The structure is similar to that of Sr6/5CoO3, but with a different sequence of the octahedra and trigonal prism polyhedra along the [CoO3] chains. An interesting feature evidenced by the non-harmonic expansion is the displacement of the prismatic Co atoms from the site center, towards the prism rectangular faces.

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