Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1627265 | Journal of Alloys and Compounds | 2006 | 11 Pages |
Abstract
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 Imm 2) 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.
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Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
Michael P. Balogh, Camille Y. Jones, J.F. Herbst, Louis G. Hector Jr., Matthew Kundrat,