Comment on "Structure Prediction of Li-Sn and Li-Sb Intermetallics for Lithium-Ion Batteries Anodes''

Abstract

In a recently published article Mayo et al.[Chemistry of Materials 2017, 29, 5787] presented the ground state crystal structures of various experimentally unknown Li-Sn intermetallic compounds at ambient pressure (~0 GPa) and 0 K temperature using ab-initio random structure searching method (AIRSS) with high-throughput screening from the Inorganic Crystal Structure Database (ICSD).\cite{AIRSS} In their study, besides the experimentally known phases of Li-Sn such as, $\mathrm{L}{\mathrm{i}}_2\mathrm{S}{\mathrm{n}}_5$ ($P4/mbm$),$\mathrm{L}{\mathrm{i}}_1\mathrm{S}{\mathrm{n}}_1$ ($P2/m$, $\mathrm{I}{4}_1/amd$), $\mathrm{L}{\mathrm{i}}_7\mathrm{S}{\mathrm{n}}_3$ ($\mathrm{P}{2}_1/m$), $\mathrm{L}{\mathrm{i}}_5\mathrm{S}{\mathrm{n}}_2$ ($\mathrm{R}\bar{3}\mathrm{m}$), $\mathrm{L}{\mathrm{i}}_{13}\mathrm{S}{\mathrm{n}}_5$ ($\mathrm{P}\bar{3}m1$), $\mathrm{L}{\mathrm{i}}_7\mathrm{S}{\mathrm{n}}_2$ ($\mathrm{Cmmm}$), and $\mathrm{L}{\mathrm{i}}_{17}\mathrm{S}{\mathrm{n}}_4$ ($\mathrm{F}\bar{4}3m$), Mayo et al. also reported two previously unknown stable phases for Li-Sn such as, $\mathrm{L}{\mathrm{i}}_8\mathrm{S}{\mathrm{n}}_3$-$\mathrm{R}\bar{3}\mathrm{m}$ and $\mathrm{L}{\mathrm{i}}_7\mathrm{S}{\mathrm{n}}_2$-$\mathrm{P}\bar{1}$ along with several Li-Sn metastable phases ($\mathrm{L}{\mathrm{i}}_1\mathrm{S}{\mathrm{n}}_2$, $\mathrm{L}{\mathrm{i}}_2\mathrm{S}{\mathrm{n}}_3$, $\mathrm{L}{\mathrm{i}}_7\mathrm{S}{\mathrm{n}}_9$, $\mathrm{L}{\mathrm{i}}_3\mathrm{S}{\mathrm{n}}_2$, $\mathrm{L}{\mathrm{i}}_5\mathrm{S}{\mathrm{n}}_3$, ${\mathrm{L}{\mathrm{i}}_2\mathrm{Sn}}_1$, $\mathrm{L}{\mathrm{i}}_3\mathrm{S}{\mathrm{n}}_1$, $\mathrm{L}{\mathrm{i}}_4\mathrm{S}{\mathrm{n}}_1$, $\mathrm{L}{\mathrm{i}}_5\mathrm{S}{\mathrm{n}}_1$, and $\mathrm{L}{\mathrm{i}}_7\mathrm{S}{\mathrm{n}}_1$) which lie within 20 meV/atom from the convex hull tie-line. However, while going through their article, we noticed a significant inconsistency and contradictions in their results. Moreover, a one-to-one comparison with our published results\cite{Sen@2017} revealed a disagreement in the symmetry of $\mathrm{L}{\mathrm{i}}_3\mathrm{S}{\mathrm{n}}_1$, $\mathrm{L}{\mathrm{i}}_7\mathrm{S}{\mathrm{n}}_2$, $\mathrm{L}{\mathrm{i}}_4\mathrm{S}{\mathrm{n}}_1$, $\mathrm{L}{\mathrm{i}}_5\mathrm{S}{\mathrm{n}}_1$, and $\mathrm{L}{\mathrm{i}}_7\mathrm{S}{\mathrm{n}}_1$ discussed by Mayo et al.}

This Comment was submitted on 15Nov17 to correct errors of the paper Chem.Mater.2017, 29,5787.On 12Feb18,EIC agreed to publish it along with a reply of Mayo et al. But,after wasting 6 months of ours,on 10July18, she denied to publish it.We feel that behavior of EIC is unethical.The paper of Mayo et al. is considerably wrong.We believe that when incorrect papers are published,Comments are due