Acta Cryst. (1999). B55, 841-848 [doi:10.1107/S0108768199006485]
Abstract: Sr14/11CoO3 (i.e. Sr14Co11O33, tetradecastrontium undecacobalt tritriacontaoxide), a new phase in the hexagonal perovskite SrxCoO3 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, R3m(00![[bold gamma]](/logos/entities/gamma_bdgif.gif)
)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.
Online 1 December 1999
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