Crystal structures and phase transformation of deuterated lithium imide, Li2ND
| Autor: | Jan F. Herbst, Camille Y. Jones, Michael P. Balogh, Louis G. Hector, Matthew D. Kundrat |
|---|---|
| Rok vydání: | 2006 |
| Předmět: |
Diffraction
Mechanical Engineering Neutron diffraction Metals and Alloys Lithium imide General Medicine Crystal structure chemistry.chemical_compound Crystallography Deuterium chemistry Mechanics of Materials Phase (matter) X-ray crystallography Materials Chemistry Neutron Orthorhombic crystal system Density functional theory |
| Zdroj: | Journal of Alloys and Compounds. 420:326-336 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2005.11.018 |
| Popis: | 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 ( F d 3 ¯ 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 ( F m 3 ¯ 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. |
| Databáze: | OpenAIRE |
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