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Title: Robust diamond-like Fe-Si network in the zero-strain Na xFeSiO 4 cathode

Sodium orthosilicates Na 2 MSiO 4 ( M denotes transition metals) have attracted much attention due to the possibility of exchanging two electrons per formula unit. In this work, we report a group of sodium iron orthosilicates Na 2FeSiO 4. Their crystal structures are characterized by a diamond-like Fe-Si network. The Fe-Si network is quite robust against the charge/discharge process, which explains the high structural stability observed in experiment. Furthermore, using the density functional theory within the GGA + U framework and X-ray diffraction studies, the crystal structures and structural stabilities during the sodium extraction/re-insertion process are systematically investigated.
 [1] ;  [1] ;  [2] ;  [2] ;  [3] ;  [1] ;  [2] ;  [2] ;  [2] ;  [2] ;  [2] ;  [1] ;  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Xiamen Univ., Xiamen (China)
  3. Univ. of Science and Technology of China, Anhui (China)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 0013-4686; PII: S001346861631578X
Grant/Contract Number:
AC02-07CH11358; 2016YFA0202601; 2016YFB0901502; 21233004; 21473148; 2015J01030; B13027; 2015M570539
Accepted Manuscript
Journal Name:
Electrochimica Acta
Additional Journal Information:
Journal Volume: 212; Journal Issue: C; Journal ID: ISSN 0013-4686
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
36 MATERIALS SCIENCE; battery; cathode; first-principles calculations; structure prediction; structural evolution