X-ray crystal structure determination of the triclinic misfit layer compound (SnS)1.20TiS2

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Abstract
(SnS)1.20TiS2 is a misfit layer compound built of alternately double layers of SnS with distorted rocksalt-type structure and sandwiches of TiS2 slightly distorted compared with those of 1T-TiS2. For comparison with other misfit layer compounds the triclinic subsystems are described in centred unit cells: for the SnS part, a1=5.683(1)AA, b1=5.832(1)AA, c1=11.680(5)AA, alpha 1=95.85(3) degrees , beta 1=94.78(3) degrees , gamma 1=90.03(2) degrees , the space group is C1 and Z=4; for the TiS2 part, a2=3.412(1) AA, b2=5.835(1) AA, c2=23.289(3) AA, alpha 2=95.86(1) degrees , beta 2=90.30(1) degrees , gamma 2=90.01(1) degrees , the space group is F1 and Z=4. In real space, a1 and a2 as well as b1 and b2 are parallel while the c axes diverge. In reciprocal space both sublattices have the (b*,c*) plane in common. Refinements were performed of the SnS part using 1351 independent reflections (RF=0.087) and of the TiS2 part using 714 reflections (RF=0.080). Each Sn atom is coordinated to five S atoms of the SnS double layer with SnS distances of 2.610(3), 2.866(4), 2.873(4), 2.911(4) and 2.976(4) AA, and at larger distances to S of TiS2. The Ti-S distances of the distorted TiS6 octahedra with symmetry 1 are 2.417(2), 2.429(1) and 2.428(1) AA. Sn atoms are between rows of sulphur along a of S of TiS2. The structural relationship with other misfit layer compounds is discussed.
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