Abstract
Ti5Sb2.2Se0.8 was prepared by the annealing of mixtures of Ti, TiSe2 and TiSb2 in sealed Ta tubes under dynamic vacuum at 1200°C. The partial substitution of Sb by Se in Ti5Sb3 did not result in crystallization in a different structure type. However, the unit cell dimensions changed anisotropically from a=1021.73(5), b=832.81(5) and c=714.59(4) pm for Ti5Sb3 to a=1022.2(1), b=821.0(1) and c=696.18(6) pm for Ti5Sb2.202(8)Se0.798 (orthorhombic symmetry, space group Pnma, No. 62, with Z=4). The crystal structure (Yb5Sb3 type) comprises a three-dimensionally extended network of Ti atoms that includes the main group atoms in three- and two-fold capped trigonal prismatic voids. The distortions are reflected in a shrunk (Sb,Se)Ti8 polyhedron as well as in a shrunk SbTi9 polyhedron with decreased Ti–Sb distances, occurring with to a minor extent decreased Ti–Ti distances as well. Extended Hückel band structure calculations reveal both compounds being metallic with stronger Ti–Sb and Ti–Ti bonding in the case of the Se containing phase.
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