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• W2127371346 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 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." @default.
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• W2127371346 date "2006-08-01" @default.
• W2127371346 modified "2023-10-01" @default.
• W2127371346 title "Crystal structures and phase transformation of deuterated lithium imide, Li2ND" @default.
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• W2127371346 doi "https://doi.org/10.1016/j.jallcom.2005.11.018" @default.
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