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Nature Research, Scientific Reports, 1(5), 2015

DOI: 10.1038/srep15555

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

Journal article published in 2015 by Xin Zhao ORCID, Shunqing Wu ORCID, Xiaobao Lv, Manh Cuong Nguyen ORCID, Cai-Zhuang Wang, Zijing Lin, Zi-Zhong Zhu, Kai-Ming Ho
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

AbstractUsing 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. 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.