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

Zhao, Xin; Wu, Shunqing; Lv, Xiaobao; Nguyen, Manh Cuong; Wang, Cai -Zhuang; Lin, Zijing; Zhu, Zi -Zhong; Ho, Kai -Ming

doi:10.1038/srep15555

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

Journal Article · Mon Oct 26 00:00:00 EDT 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep15555· OSTI ID:1234452

Zhao, Xin ^[1]; Wu, Shunqing ^[2]; Lv, Xiaobao ^[3]; Nguyen, Manh Cuong ^[4]; Wang, Cai -Zhuang ^[5]; Lin, Zijing ^[3]; Zhu, Zi -Zhong ^[2]; Ho, Kai -Ming ^[6]

Iowa State Univ., Ames, IA (United States)
Xiamen Univ., Xiamen (China)
Univ. of Science and Technology of China, Hefei (China)
Ames Lab., Ames, IA (United States)
Ames Lab. (AMES), Ames, IA (United States)
Iowa State Univ., Ames, IA (United States); Ames Lab. (AMES), Ames, IA (United States); Univ. of Science and Technology of China, Hefei (China)

Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A₂MSiO₄ 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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1234452

Report Number(s):: IS-J-8840; srep15555

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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A scheme for the generation of Fe–P networks to search for low-energy LiFePO ₄ crystal structures Lv, Xiaobao; Zhao, Xin; Wu, Shunqing Journal of Materials Chemistry A, Vol. 5, Issue 28 https://doi.org/10.1039/c7ta02532g	journal	January 2017
Structural stabilities and electrochemistry of Na2FeSiO4 polymorphs: first-principles calculations Yu, S.; Hu, J. Q.; Hussain, M. B. Journal of Solid State Electrochemistry, Vol. 22, Issue 7 https://doi.org/10.1007/s10008-018-3931-1	journal	March 2018
Na ₂ CoSiO ₄ as a cathode material for sodium-ion batteries: structure, electrochemistry and diffusion pathways Treacher, Joshua C.; Wood, Stephen M.; Islam, M. Saiful Physical Chemistry Chemical Physics, Vol. 18, Issue 48 https://doi.org/10.1039/c6cp06777h	journal	January 2016
Evidence of Enhanced Ion Transport in Li-Rich Silicate Intercalation Materials Billaud, Juliette; Eames, Christopher; Tapia-Ruiz, Nuria Advanced Energy Materials, Vol. 7, Issue 11 https://doi.org/10.1002/aenm.201601043	journal	January 2017

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