Correction to structure prediction of Li-Sn and Li-Sb intermetallics for Lithium-Ion batteries anodes
Research output: Contribution to journal › Comment/debate
We have recently become aware of some errors in the reporting of the Li-Sn structures in our paper:1 (1) The space groups (SG) of certain Li-Sn structures are reported incorrectly in the following cases: (i) The SG of the Li2Sn3 structure is given as P1 in six instances: in the Abstract, in the "Low Li-Content Structures" section, in the Discussion, in Table 1, in the image of Figure 2b, and in the caption of Figure 6. It should read P4/mmm. The structure's ball-and-stick depiction is correct in Figure 2b. (ii) The SG of the Li5Sn3 structure is given as P43m in the "Structures between 1 ≤ x ≤ 4.4 in LixSn" section and in the caption of Figure 2. It should read Im3m. (iii) The SG of the Li8Sn3 structure is given as C2/m in the caption of Figure 4. It should read R3m. (iv) The SG of the Li5Sn1 structure is given as Pmma in Table 1. It should read P6/mmm. (v) The SG of the Li7Sn1 structure is given as Fmmm in the Abstract; it should read C2. (vi) In the "Lithium Antimonides" Results section, Li1Sb1 is described as being "similar to Li1Sn1-P4/mmm"; this should read "similar to Li1Sn1-Pmm2". (2) The CIFs provided in the Supporting Information for the Li7Sn9, Li5Sn3, Li3Sn1, Li7Sn2, Li4Sn1, and Li7Sn1 structures are incorrect. This was a result of an invalid final-step conversion of the structures into the CIF format. (3) The Li15Sn4 structure is described in Table 1 as being a "known phase", citing ref 37; this should read "swap from Na15Sn4", citing that same work. For completeness, we provide a corrected Table 1 and Figure 2 here. The corrected CIFs of all Li-Sn structures are given as Supporting Information. We would like to emphasize that the conclusions of the work are unchanged by these errors. The reporting of the Li-Sn convex hull (Figure 1), the energetics of different Li-Sn structures relative to the convex hull (Tables 1 and 2), the depictions of these structures (Figures 2, 3, 4, and 5), and our calculated Li-Sn voltage curve (Figure 6) are all correct. All Li-Sb structures are reported correctly. Since the original publication J. P. Darby, M. L. Evans, and J. R. Nelson have been added to the author list due to their contribution in preparing this correction. Their affiliation is the first listed in the original paper, Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom. The authors thank the authors of ref 2, R. Sen and P. Johari, for bringing these errors to our attention and A. F. Harper and C. P. Kocer for helpful discussions.