Abstract
The structure of Li3N (space group: hexagonal P6/mmm, a = 3.649(1) Å, c = 3.877(1) Å) doped with ≯ 1 at. % D has been investigated at 298K by single-crystal neutron diffraction. The symmetry is unchanged with respect to Li3N. The D-atoms are distributed over the six symmetry-related (χ, 0, 0) positions in the basal plane (χ ∼ 0.28, occupation 0.19 (4) %). Reduced lithium occupation (97.5(15)%) is also found at the two Li(2) sites, to give a composition of Li2.95ND0.01. An alternative interpretation based on a crystal neutrality requirement gives a 99.0% Li-occupation, 0.4% D-occupation and 0.6% vacancy at each Li(2)-site; giving a composition Li2.98ND0.02, i.e. a D-content of ∼12 at.%.
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