[Cod-bugs] Silicon Disulfide

Tue Jan 28 14:39:49 EET 2025

Whoops

Apologies. I got that wrong, and I omitted to include the screen captures. Yes, 9016170 does  look incorrect (corresponds to SiS4).

Many thanks

Bob

From: Antanas Vaitkus <antanas.vaitkus90 at gmail.com>
Sent: 28 January 2025 11:56
To: McMeeking, Robert (STFC,DL,SC) <robert.mcmeeking at stfc.ac.uk>
Cc: cod-bugs at ibt.lt
Subject: Re: [Cod-bugs] Silicon Disulfide

Hello,

When I inspect COD entry 9016170 in Jmol, I see long chains of square pyramids with 4 S atoms at the bottom
and 1 Si atom at the top. When I inspect COD entry 1010272, the structure instead consists of chains consisting
of flip flopping SiS2 fragments (same as reported in the original publication and that matches the depiction on the
Wikipedia page [1]). Do the representations look the same in CrystalWorks?

[1] https://en.wikipedia.org/wiki/Silicon_disulfide
Sincerely,
Antanas

On Tue, 28 Jan 2025 at 13:05, Robert McMeeking - STFC UKRI <robert.mcmeeking at stfc.ac.uk<mailto:robert.mcmeeking at stfc.ac.uk>> wrote:
Hello Antanas

Thank you for the prompt reply and clarification.

I have looked at the COD 9016170 in CrystalWorks. The structure looks, at first sight, quite reasonable. This seems to imply the symmetry operations used are correct and the formula corresponds to SiS2

Best Regards

Bob

From: Antanas Vaitkus <antanas.vaitkus90 at gmail.com<mailto:antanas.vaitkus90 at gmail.com>>
Sent: 28 January 2025 10:41
To: McMeeking, Robert (STFC,DL,SC) <robert.mcmeeking at stfc.ac.uk<mailto:robert.mcmeeking at stfc.ac.uk>>
Cc: cod-bugs at ibt.lt<mailto:cod-bugs at ibt.lt>
Subject: Re: [Cod-bugs] Silicon Disulfide

Dear Robert,

On Tue, 28 Jan 2025 at 12:29, Robert McMeeking - STFC UKRI <robert.mcmeeking at stfc.ac.uk<mailto:robert.mcmeeking at stfc.ac.uk>> wrote:
Good Morning,

There looks to be a problem with COD entry 9016170. The compound name, as in the article title, is “Siliciumdisulfid”. But the formula is given as SiS4. There is also the COD entry 1010272 from the same paper assigned the formula SiS2.

These two entries describe the same structure, but the space group information
in entry 9016170 is most likely incorrect (for more information, see
https://projects.ibt.lt/repositories/issues/1603). The entry in question originated
in the AMCSD database and was later synced to the COD so we are waiting
for their comments before modifying the entry.

Perhaps only the second one should be retained?

While these entries are duplicates in the purest sense (same compound, same structure,
same publication), the general policy of the COD is to not remove entries once a COD ID
has been assigned (they might have been referenced in publications, etc.). Instead of that,
we mark duplicate structures using the '_cod_duplicate_entry' data name. For example, in
this case entry 9016170 contains a line "_cod_duplicate_entry             1010272" which
indicates that entry 9016170 should be excluded from calculations in favour of entry 101027.
For more information on duplicate entries in the COD, please see https://wiki.crystallography.net/duplicate_entry/.
Please let us know if you have any further questions.
Sincerely,
Antanas
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Antanas Vaitkus,
Vilnius University,
Life Sciences Center,
Institute of Biotechnology,
room C521, Saulėtekio al. 7,
LT-10257 Vilnius, Lithuania

--
Antanas Vaitkus,
Vilnius University,
Life Sciences Center,
Institute of Biotechnology,
room C521, Saulėtekio al. 7,
LT-10257 Vilnius, Lithuania

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