Abstract
Single crystals of the nonstoichiometric compound Ti 2+ x S 4 have been prepared in a vapor transport reaction. X-ray diffraction data were collected with an automatic single crystal diffractometer. The crystal structure proposed by Wadsley [ Acta Cryst. 10, 715 (1957)] has been confirmed and refined to a crystallographic reliability index of 2.6%. The compositional parameter x has been determined to be 0.455 ± 9. One of the two crystallographically independent sites for Ti is only partially occupied in a random fashion. The Ti atoms are octahedrally coordinated by S with an additional Ti rather close. One of the S atoms is coordinated to a trigonal prism and the other one to an octahedron of Ti atoms. Accurate interatomic distances have been derived. There are no SS bonds and probably no TiTi bonds either. The lattice parameters of the hexagonal unit cell have been determined to be a = 3.4198 ± 4 Å and c = 11.444 ± 2 Å.
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