“…These layers are linked with neighboring sheets by Na atoms in the a-direction (3 layers per unit cell) resulting in the formation of the three dimensional structure. The crystal structure of Na 5 PuO 5 is similar to that of Li 5 SbO 5 [21].…”
“…These layers are linked with neighboring sheets by Na atoms in the a-direction (3 layers per unit cell) resulting in the formation of the three dimensional structure. The crystal structure of Na 5 PuO 5 is similar to that of Li 5 SbO 5 [21].…”
“…The remaining compound, Cd 5 S 4 Cl 2 , adopts the same structure type as Li 5 BiO 5 . 47 However, this substitution is rejected by the structure prediction algorithm on the basis that the resulting formula is not charge neutral – the structure we find is partially inverted in terms of anion/cation occupancy.…”
The standard paradigm in computational materials science is INPUT: Structure; OUTPUT: Properties, which has yielded many successes but is ill-suited for exploring large areas of chemical and configurational hyperspace.
“…Some of these compounds contain pentavalent bismuth which is an unusual oxidation state for bismuth. There are three known lithium bismuth oxides containing pentavalent bismuth: Li 3 BiO 4 (6), Li 7 BiO 6 (7), and Li 5 BiO 5 (8). However, LiBiO 3 has not been previously reported.…”
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