[Cod-bugs] Fwd: information card for entry 1524837

[Andrius Merkys]

Dear Advisory Board,

A couple of months ago (sorry for holding it for so long) I have
received the following email describing a throughout analysis of a COD
entry of a structure published in 1938. The authors have compared the
structure and its simulated powder pattern to the similar structures in
the PDF database, and drew a conclusion that the structure in the COD
should be fixed. I am a little hesitant to modify the CIF, but what do
others think? Is the evidence sufficient to fix the CIF, or does the
original structure make sense enough to keep it?

In the meantime I will thank the authors for their detailed report in a
separate email.

Best wishes,
Andrius


-------- Forwarded Message --------
Subject: 	Re: [Cod-bugs] information card for entry 1524837
Date: 	Tue, 23 Apr 2019 08:42:34 -0500 (CDT)
From: 	Evgeni Penev <esp1 at rice.edu>
To: 	cod-bugs at ibt.lt
CC: 	Nitant Gupta <nitant.gupta at rice.edu>, Boris I. Yakobson
<biy at rice.edu>, kb13 at rice.edu




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
axes]:
...
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 publications.

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


Sincerely,
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,
https://pubs.acs.org/doi/suppl/10.1021/acs.nanolett.8b02283

[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, http://materials.duke.edu/AFLOWDATA/LIB2_RAW/CoW_pv/613/

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




--
Evgeni S. Penev, PhD
Assistant Research Professor
Rice University
MSNE Dept - MS 325
Houston, TX 77005-1827
sites.google.com/site/evgenispenev
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