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

Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A 2MSiO 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. In addition, 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.
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [3] ;  [2] ;  [6]
  1. Iowa State Univ., Ames, IA (United States)
  2. Xiamen Univ., Xiamen (China)
  3. Univ. of Science and Technology of China, Hefei (China)
  4. Ames Lab., Ames, IA (United States)
  5. Ames Lab. (AMES), Ames, IA (United States)
  6. Iowa State Univ., Ames, IA (United States); Ames Lab. (AMES), Ames, IA (United States); Univ. of Science and Technology of China, Hefei (China)
Publication Date:
Report Number(s):
Journal ID: ISSN 2045-2322; srep15555
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2045-2322
Nature Publishing Group
Research Org:
Ames Lab., Ames, IA (United States)
Sponsoring Org:
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; batteries; computational methods; solid-state chemistry; structure of solids and liquids
OSTI Identifier: