[Cod-bugs] Silicon Disulfide

[Antanas Vaitkus]

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> 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>
> *Sent:* 28 January 2025 10:41
> *To:* McMeeking, Robert (STFC,DL,SC) <robert.mcmeeking at stfc.ac.uk>
> *Cc:* 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> 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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>
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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

-- 
This message has been scanned for viruses and
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