[Cod-bugs] information card for entry 1524837

Evgeni Penev esp1 at rice.edu
Tue Apr 23 16:42:34 EEST 2019

Dear COD Team,

We're writing regarding the information card for entry 1524837 (formula: 
Co7W6). Based on the detailed analysis we have carried out in our recent 
publication [1] and comparison with other sources [2], including the 
original paper [3] referenced on the COD page, we believe that the 
structure as provided in the 1524837.cif file is incorrect.

We have identified the problem to be an erroneous entry for the 18(h) 
Wyckoff position in hexagonal axes [respectively, 6(h) in rhombohedral 
      Co2 Co 0.8065 0.613 0.203 1 0.0
This line should read:
      Co2 Co -0.16667 -0.3333 0.2567 1 0.0
in accordance with Ref. [3].

The incorrect structure can be recognized in a number of publications, 
including, but not limited to:
-- F. Yang et al., Nature 510, 522 (2014)
-- F. Yang et al., J. Am. Chem. Soc. 137, 8688 (2015)
-- F. Yang et al., Acc. Chem. Res. 49, 606 (2016)
-- F. Yang et al., ACS Nano 11, 186 (2017)
-- F. Yang et al., J. Am. Chem. Soc. 141, 5871 (2019)
possibly affecting the interpretation of experimental and theoretical 
results and the conclusions reached by the authors. We do not, however, 
express opinion as to how/if the COD entry 1524837 is related to the above 

We will appreciate it if you can fix this entry, including a clear comment 
to make any users aware of this important flaw.

Evgeni Penev, Ksenia Bets, Nitant Gupta, Boris Yakobson


[1] E. S. Penev, K. V. Bets, N. Gupta, and B. I. Yakobson, Nano Lett. 18, 
5288 (2018); see Supporting Information, Sections S1 and S2, 

[2] S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. 
J. Nelson, G. L. Hart, S. Sanvito, M. Buongiorno-Nardelli, N. Mingo, and 
O. Levy, Comp. Mater. Sci. 58, 227 (2012), AFLOW id: 7c14e45740f66a35, 

[3] A. Magneli, and A. Westgren,

Evgeni S. Penev, PhD
Assistant Research Professor
Rice University
MSNE Dept - MS 325
Houston, TX 77005-1827

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