Abstract
A structure analysis of Ti5Si3D0.9 has been carried out to determine the deuterium trap sites by neutron powder diffraction with the Rietveld profile analysis. It is revealed that the deuterium atoms are located at octahedral (2b) sites surrounded by six Ti atoms in the crystal structure of Ti5Si3D0.9, space group P63/mcm. Local vibration spectra of hydrogen in Ti5Si3H0.83 measured by neutron inelastic scattering support this result; the energy eigenvalue of the primary vibration mode is found at 7.53 kJ/mol (78 meV). The hole radius and the spring constant of the Ti-H(D) bond are discussed.
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