Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 34, Pages 23916-23922Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp05135a
Keywords
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Funding
- 111 Project [B13027]
- USTC Qian-Ren B (1000-Talents Program B) fund
- China Postdoctoral Science Foundation [2015M570539]
- Supercomputing Center of USTC
- China Scholarship Council (CSC)
- 973 program [2012CB215405]
- National Natural Science Foundation of China [11374272, 11574284, 21233004]
- Natural Science Foundation of Fujian Province of China [2014J05011, 2015J01030]
- Fundamental Research Funds for the Central Universities [20720150034]
- US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-07CH11358]
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Using a combination of adaptive genetic algorithm search, motif-network search scheme and first-principles calculations, we have systematically studied the low-energy crystal structures of Na2FeSiO4. We show that the low-energy crystal structures with different space group symmetries can be classified into several families based on the topologies of their Fe-Si networks. In addition to the diamond-like network which is shared by most of the low-energy structures, another three robust Fe-Si networks are also found to be stable during the charge/discharge process. The electrochemical properties of representative structures from these four different Fe-Si networks in Na2FeSiO4 and Li2FeSiO4 are investigated and found to be strongly correlated with the Fe-Si network topologies. Our studies provide a new route to characterize the crystal structures of Na2FeSiO4 and Li2FeSiO4 and offer useful guidance for the design of promising cathodes for Na/Li ion batteries.
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