PHYSICAL REVIEW B 71, 059902共E兲 共2005兲
Erratum: Crystal structure and thermodynamic stability of the lithium alanates
LiAlH4 and Li3AlH6
[Phys. Rev. B 69, 134117 (2004)]
O. M. Løvvik, Susanne M. Opalka, Hendrik W. Brinks, and Bjørn C. Hauback
共Received 7 December 2004; published 14 February 2005兲
DOI: 10.1103/PhysRevB.71.059902
PACS number共s兲: 61.18.⫺j, 61.12.⫺q, 63.20.⫺e, 71.20.⫺b, 99.10.Cd
Table IV should be replaced by the following table. In the paper, the content of this table was erroneously replaced by that
of Table III. The text does, however, refer to the correct table.
TABLE IV. Structural parameters for Li3AlD6 obtained from
refinement of diffraction data at 300 K 共from Ref. 13兲 and 9 K,
compared to the most stable structure obtained from density functional calculations at 0 K. Unit-cell dimensions extrapolated to 0 K
from experimental data are given. The space group is in all cases
R3̄, and the aluminum positions are 共0,0,0兲 and 共0.5,0.5,0.5兲. Reliability factors for the refinement at 9 K are Rwp = 4.30% and ␹2
= 1.08. The standard deviation is shown in parentheses.
a 共pm兲
c 共pm兲
Li x
Li y
Li z
D1 x
D1 y
D1 z
D2 x
D2 y
D2 z
1098-0121/2005/71共5兲/059902共1兲/$23.00
300 K
9K
0 K 共Extrap.兲
0 K 共DFT兲
8.07153
9.5135
0.955
0.218
0.287
0.832
0.805
0.100
0.155
0.181
0.388
8.0389共2兲
9.4755共5兲
0.966共2兲
0.236共3兲
0.3007共17兲
0.8325共11兲
0.8030共7兲
0.1008共6兲
0.1593共10兲
0.1799共8兲
0.3884共6兲
8.0379
9.4743
8.0170
9.4622
0.957
0.225
0.292
0.834
0.805
0.100
0.161
0.183
0.388
059902-1
©2005 The American Physical Society