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<p>Dear Advisory Board,</p>
<p>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?<br>
</p>
<p>In the meantime I will thank the authors for their detailed
report in a separate email.</p>
<p>Best wishes,<br>
Andrius<br>
</p>
<div class="moz-forward-container"><br>
-------- Forwarded Message --------
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">Subject:
</th>
<td>Re: [Cod-bugs] information card for entry 1524837</td>
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<tr>
<th valign="BASELINE" nowrap="nowrap" align="RIGHT">Date: </th>
<td>Tue, 23 Apr 2019 08:42:34 -0500 (CDT)</td>
</tr>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">From: </th>
<td>Evgeni Penev <a class="moz-txt-link-rfc2396E" href="mailto:esp1@rice.edu"><esp1@rice.edu></a></td>
</tr>
<tr>
<th valign="BASELINE" nowrap="nowrap" align="RIGHT">To: </th>
<td><a class="moz-txt-link-abbreviated" href="mailto:cod-bugs@ibt.lt">cod-bugs@ibt.lt</a></td>
</tr>
<tr>
<th valign="BASELINE" nowrap="nowrap" align="RIGHT">CC: </th>
<td>Nitant Gupta <a class="moz-txt-link-rfc2396E" href="mailto:nitant.gupta@rice.edu"><nitant.gupta@rice.edu></a>, Boris I.
Yakobson <a class="moz-txt-link-rfc2396E" href="mailto:biy@rice.edu"><biy@rice.edu></a>, <a class="moz-txt-link-abbreviated" href="mailto:kb13@rice.edu">kb13@rice.edu</a></td>
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<br>
<br>
<br>
Dear COD Team,<br>
<br>
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.<br>
<br>
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]:<br>
...<br>
Co2 Co 0.8065 0.613 0.203 1 0.0<br>
...<br>
This line should read:<br>
Co2 Co -0.16667 -0.3333 0.2567 1 0.0<br>
in accordance with Ref. [3].<br>
<br>
The incorrect structure can be recognized in a number of
publications, including, but not limited to:<br>
-- F. Yang et al., Nature 510, 522 (2014)<br>
-- F. Yang et al., J. Am. Chem. Soc. 137, 8688 (2015)<br>
-- F. Yang et al., Acc. Chem. Res. 49, 606 (2016)<br>
-- F. Yang et al., ACS Nano 11, 186 (2017)<br>
-- F. Yang et al., J. Am. Chem. Soc. 141, 5871 (2019)<br>
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.<br>
<br>
We will appreciate it if you can fix this entry, including a clear
comment to make any users aware of this important flaw.<br>
<br>
<br>
Sincerely,<br>
Evgeni Penev, Ksenia Bets, Nitant Gupta, Boris Yakobson<br>
<br>
<br>
***<br>
<br>
<br>
[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, <a class="moz-txt-link-freetext" href="https://pubs.acs.org/doi/suppl/10.1021/acs.nanolett.8b02283">https://pubs.acs.org/doi/suppl/10.1021/acs.nanolett.8b02283</a><br>
<br>
[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,
<a class="moz-txt-link-freetext" href="http://materials.duke.edu/AFLOWDATA/LIB2_RAW/CoW_pv/613/">http://materials.duke.edu/AFLOWDATA/LIB2_RAW/CoW_pv/613/</a><br>
<br>
[3] A. Magneli, and A. Westgren,<br>
<br>
<br>
<br>
<br>
--<br>
Evgeni S. Penev, PhD<br>
Assistant Research Professor<br>
Rice University<br>
MSNE Dept - MS 325<br>
Houston, TX 77005-1827<br>
sites.google.com/site/evgenispenev<br>
_______________________________________________<br>
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