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Crystal structures and phase transformation of deuterated lithium imide, Li2ND

2005; Elsevier BV; Volume: 420; Issue: 1-2 Linguagem: Inglês

10.1016/j.jallcom.2005.11.018

1873-4669

Michael P. Balogh, C. Jones, J. F. Herbst, Louis G. Hector, Matthew D. Kundrat,

Hydrogen Storage and Materials

We have investigated the crystal structure of deuterated lithium imide, Li2ND, by means of neutron and X-ray diffraction. An order–disorder transition occurs near 360 K. Below that temperature Li2ND can be described to the same level of accuracy as a disordered cubic (Fd3¯m) structure with partially occupied Li 32e sites or as a fully occupied orthorhombic (Ima2 or Imm2) structure. The high temperature phase is best characterized as disordered cubic (Fm3¯m) with D atoms randomized over the 192l sites. Density functional theory calculations complement and support the diffraction analyses. We compare our findings in detail with previous studies.