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 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.
Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
Xin
X
Zhao
Department of Physics, Xiamen University, Xiamen 361005, China.
Shunqing
S
Wu
Department of Physics and Collaborative Innovation Center of Suzhou Nano Science and Technology, University of Science and Technology of China, Hefei 230026, China.
Xiaobao
X
Lv
Ames Laboratory, US DOE, Ames, Iowa 50011, USA.
Manh Cuong
MC
Nguyen
Ames Laboratory, US DOE, Ames, Iowa 50011, USA.
Cai-Zhuang
CZ
Wang
Department of Physics and Collaborative Innovation Center of Suzhou Nano Science and Technology, University of Science and Technology of China, Hefei 230026, China.
Zijing
Z
Lin
Department of Physics, Xiamen University, Xiamen 361005, China.
Zi-Zhong
ZZ
Zhu
Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.|International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China.
Kai-Ming
KM
Ho