The influence of Ni intercalation on the crystal structure of polycrystalline NixTiS2 (0 < x ≤ 0.50).

• Polycrystalline compounds Ni x TiS 2 (0.10 ≤ x ≤ 0.50) were first synthesized. • The crystal structure of all the compounds is described in the P 3 &#175; m 1 space group. • Ni ions occupy only octahedral positions and are not ordered at any concentration. • Ni/S hybridization is more likely than usual Ni/Ti hybridization typical of LTMDs. Polycrystalline Ni x TiS 2 (0.10 ≤ x ≤ 0.50) compounds have been synthesized for the first time. The crystal structure and electrical properties of these compounds have been studied as a function of Ni concentration using X-ray diffraction and electromotive force (EMF) measurements of Li|Li+|Ni x TiS 2 electrochemical cells. It was found that the P 3 &#175; m 1 space group is characteristic for all compounds. The Ni ions occupy only octahedral positions in the interlayer space and are not ordered at any concentration. The Ni concentration does not alter the Fermi level of the compound due to the Ni 3 d z 2/Ti 3 d z 2 and Ni 3 d xz,yz /S 3 p hybridization. [ABSTRACT FROM AUTHOR]