Short-range structure of Β-V₂D: Pair distribution function analysis of x-ray and neutron diffraction

X-ray and neutron diffraction experiments using pair distribution function (PDF) analysis were used to elucidate the short-range structure of Β -V2 D. The PDF obtained by x-ray diffraction indicated the displacement of the vanadium atoms from the ideal body-centered-tetragonal lattice positions; the displacement was evaluated to be 0.008(2) nm. Reverse Monte Carlo simulation based on x-ray and neutron PDFs was also used to determine the locations of the deuterium atoms. Results suggest that the deuterium atoms are displaced from the centers of the octahedral sites and are surrounded by four vanadium atoms at equal average distances.