DISTRIBUTION OF THE DEUTERIUM ATOMS IN THE DEUTERATED CUBIC LAVES-PHASE-ZRV2D4.5

A neutron diffraction analysis at room temperature of ZrV2D4·5 has been made. The deuterium atoms are found to occupy two types of tetrahedral interstices in the metal atom host structure. One is formed by 1 Zr and 3 V atoms and has an occupancy of 39%, whereas the other one is formed by 2 Zr and 2 V atoms, having an occupancy of 25%. Together these interstices can be considered as forming a three-dimensional infinite network of diffusion paths which is similar to that observed in the deuterated hexagonal Laves-phase ZrMn2D3. The adjacent D atom sites in this network are about 1.3 åA apart and the average Zr-D and V-D distances are 2.10 and 1.77 åA, respectively. © 1979.