The crystal structure of Ti3PD2.4

Abstract The crystal structure of the deuteride phase of Ti 3 P has been refined from neutron powder diffraction data taken at 25°C and 250°C using the Rietveld method. The tetragonal β-V 3 S-type structure, space group P4 2 nbc , involves three crystallographically independent deuterium sites. The room temperature cell parameters are a = 10.3466(4) A and c = 5.0589(3) A , with a refined deuterium content of 2.4 D per formula unit. The 250°C structure is essentially the same as the room temperature structure. The structure of the deuterium solid solution of Ti 3 P at 300°C has also been studied using neutron powder diffraction. A new deuterium site was found but the structure was the same in other respects as that found at room temperature with only small changes in the cell parameters.