STRUCTURE REFINEMENT OF THE INCOMMENSURATE COMPOSITE CRYSTAL SR1.145TIS3 THROUGH THE RIETVELD ANALYSIS PROCESS

The structure of the incommensurate composite crystal of the trigonal sulfide Sr1.145TiS3, M(r) = 244.42, has been analyzed on the basis of the four-dimensional superspace group P1sR3m using powder X-my diffraction data and the Rietveld analysis process. The unit cell and other crystal data are a1 = a2 = 11.5108 (2), a3 = 2.99094 (5) angstrom, sigma = [0 0 0.57227 (2)], V = 343.19 angstrom3, D(x) = 3.548 Mg M-3 and Z = 3. R(wp) was 0.104 on an incommensurate modulated structure model with 47 structural parameters. The crystal is composed of columns of face-shared polyhedra, (TiS6/2)infinity, and rows of Sr, and both are parallel to the c axis.