ELECTRONIC-STRUCTURE AND CHEMICAL BONDING IN TI-CO-H HYDRIDES

The experimentally obtained spectra of the K- and L-series for hydride s TiCoH0.88, TiCoH1.42 of intermetallic TiCo compound and also pure Ti and Co are presented and discussed. The band structure calculations f or the Ti-Co-H(x) system by the cluster X(alpha)-scattered-wave (SW) m ethod were carried out. The comparison between local densities for bot h cluster types with tetrahedral and octahedral interstices for hydrog en occupation and measured X-ray emission spectra has led us to the co nclusion that in the Ti-Co-H(x) unit cell, tetrahedral localization fo r hydrogen atoms is preferred.