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. 2019 Aug 25;12(17):2724. doi: 10.3390/ma12172724

Table 14.

Crystallographic data of Li-Na mixed alanates.

Compound Space Group, Cell Dimensions [Å] Atomic Coordinates
Na2LiAlD6
(experimental)
Fm-3m (No. 225) [284]
a: 7.38484 (5)
Na: 0.25, 0.25, 0.25
Li: 0.5, 0.5, 0.5
Al: 0, 0, 0
D: 0.238(4), 0, 0
Na2LiAlH6
(calculated)
P 21/c (No. 14) [282]
a = 5.165; b = 5.251; c = 7.339
α = 90, β = 90.03, γ = 90
Li: 0, 0, 0.5
Na: 0.99, 0.47, 0.25
Al: 0, 0, 0
H: 0.07, 0.02, 0.23
H: 0.23, 0.3, 0.53
H: 0.2, 0.27, 0.96