Research data supporting: "(De)Sodiation via Helical Phosphorus Intermediates in High Capacity Anodes for Sodium-ion Batteries"
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Authors
Marbella, Lauren
Description
Crystal structures of Na_x P and associated metadata predicted using a genetic algorithm as well as the refined crystal structure of Na3P from Rietveld refinement for the publication "(De)Sodiation via Helical Phosphorus Intermediates in High Capacity Anodes for Sodium-ion Batteries". The structures are provided in the Crystallographic Information File .cif format, and computational NMR (GIPAW) results are provided in the .magres format.
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Each genetic algorithm-predicted phase was relaxed with CASTEP 16.1 and ultrasoft pseudopotentials until the force on each atom fell below 0.05 eV/Angstrom (.cif files). Candidate phases of the target stoichiometries (to match electrochemical measurements) from the genetic algorithm (and from previously published results) were re-relaxed with Quantum ESPRESSO 6.1 and GIPAW pseudopotentials until the force on each atom fell below 0.001 eV/Angstrom. GIPAW-NMR calculations were then performed on these phases (.magres files). The crystal structure was refined with Topas 4 and the generated cif file manually edited.
Keywords
density-functional theory, genetic algorithm, crystal structure prediction, sodium-ion battery, battery anode, nmr
