Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme.
Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme.
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使用基序网络方案探索硅酸盐阴极中的四面体结构
DOI：
10.1038/srep15555
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发表时间：
2015-10-26
影响因子：
4.6
通讯作者：
Ho KM
中科院分区：
文献类型：
--
作者：
Zhao X;Wu S;Lv X;Nguyen MC;Wang CZ;Lin Z;Zhu ZZ;Ho KM
使用图案网络搜索方案，我们研究了四面体结构的二锂/二钠过渡金属正硅酸盐A2 MSiO 4与A = Li或Na和M = Mn，Fe或Co。除了找到所有以前报道的结构，我们发现了许多其他不同的四面体网络为基础的晶体结构，这是高度简并的能量。这些结构可以分为具有1D、2D和3D M-Si-O骨架的结构。揭示了不同体系中结构偏好的明显趋势，并介绍了影响结构稳定性的可能指标。对于Na系统的情况下，已经少得多的研究在文献中相对于Li系统，我们预测其基态结构，并发现新的结构图案的存在的证据。
Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A2MSiO4with 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.