Article ID Journal Published Year Pages File Type
1627265 Journal of Alloys and Compounds 2006 11 Pages PDF
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.

Related Topics
Physical Sciences and Engineering Materials Science Metals and Alloys
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