Static disorder and structural correlations in the low-temperature phase of lithium imide

Based on ab initio molecular dynamics simulations, we investigate the low-temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still a matter of debate. The dynamical simulations reveal a precise correlation in the fractional occupation of Li sites which leads average atomic positions in excellent agreement with diffraction data and solves the inconsistencies of previous proposals. © 2011 American Physical Society.


Published in:
Physical Review B, 83, 5, 054119
Year:
2011
ISSN:
1550-235X
Laboratories:




 Record created 2013-07-25, last modified 2018-03-17


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