Acta Cryst. (2000). B56, 409-418 [doi:10.1107/S0108768100002160]
Abstract: Sr9/8TiS3, strontium titanium sulfide, a new phase in the hexagonal perovskite-like SrxTiS3 system, has been prepared and its structure solved from single-crystal X-ray data within the (3 + 1)-dimensional [(3 + 1)D] formalism. Sr9/8TiS3 crystallizes with trigonal symmetry [R3m(00![[bold gamma]](/logos/entities/gamma_bdgif.gif)
)0s superspace group], with the following lattice parameters: as = 11.482 (3), cs = 2.9843 (8) Å, q = 0.56247 (7)c* and Vs = 340.7 (3) Å3. The structure was considered as commensurate [R3c three-dimensional (3D) space group], but refined within the (3 + 1)D formalism to a residual factor R = 2.79% for 64 parameters and 1084 independent reflections. Original crenel functions were used for the sulfur and strontium description. The structure is different from that of the hexagonal perovskite-like oxide counterparts. The main difference is related to the presence of a new type of polyhedron in the [MS3] transition metal chains, intermediate between the octahedra classically found in such chains and the trigonal prismatic sites encountered in the oxides.
Online 1 June 2000
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