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Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme

TitleExploration of tetrahedral structures in silicate cathodes using a motif-network scheme
Publication TypeJournal Article
Year of Publication2015
AuthorsZhao, X, Wu, SQ, Lv, XB, Nguyen, MC, Wang, CZ, Lin, ZJ, Zhu, ZZ, Ho, KM
JournalScientific Reports
Date Published10
Type of ArticleArticle
ISBN Number2045-2322
Accession NumberWOS:000363396800001
Keywords1st-principles, crystal-structure, electrochemical performance, energetics, li2fesio4 polymorphs, li2mnsio4, lithium-ion batteries, positive electrode, total-energy calculations, wave basis-set

Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A(2)MSiO(4) with A = Li or Na and M = Mn, Fe or Co. In addition to finding all previously reported structures, we discovered many other different tetrahedral-network-based crystal structures which are highly degenerate in energy. These structures can be classified into structures with 1D, 2D and 3D M-Si-O frameworks. A clear trend of the structural preference in different systems was revealed and possible indicators that affect the structure stabilities were introduced. For the case of Na systems which have been much less investigated in the literature relative to the Li systems, we predicted their ground state structures and found evidence for the existence of new structural motifs.

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Exploratory Theory