{"id":22865,"date":"2020-10-17T09:29:44","date_gmt":"2020-10-17T08:29:44","guid":{"rendered":"https:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=22865"},"modified":"2020-10-17T10:40:00","modified_gmt":"2020-10-17T09:40:00","slug":"room-temperature-superconductivity-in-a-carbonaceous-sulfur-hydride","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=22865","title":{"rendered":"Room-temperature superconductivity in a carbonaceous sulfur hydride!"},"content":{"rendered":"
\n

The title of this post indicates the exciting prospect that a method of producing a room temperature superconductor has finally been achived[1]<\/a><\/span>. This is only possible at enormous pressures however; >267 gigaPascals (GPa) or 2,635,023 atmospheres.<\/p>\n

The system is made by milling a mixture of elemental carbon and sulfur, followed by adding hydrogen gas, compression to 4 GPa and finally laser-induced photolysis at 532nm for several hours. The result of this is the production of three entirely unexotic molecules, H2<\/sub>S, CH4<\/sub> and H2<\/sub> in approximately stoichiometic quantities, which at this pressure form a complex bound by van der Waals attractions. Since in this blog, I am particularly interested in molecular structures, my eye was drawn to “Extended data Figure 6,<\/em> A DFT-optimized structure for (H2<\/sub>S)(CH4<\/sub>)H2<\/sub> (variant 2) at 4\u00a0GPa<\/em>. This structure was produced by DFT optimisation modelled at 4 GPa using the PBE functional and importantly the now standard Grimme dispersion correction (often indicated as GD3+BJ, and used frequently on this blog). Since this complex is bound by dispersion attractions, it might be tempting to conclude that the intermolecular features of this structure originate in part from the Grimme dispersion model\u2020<\/sup> as well as possible hydrogen bonding from quantum effects.<\/p>\n

\n\"\"<\/a><\/p>\n

I would love to be able to play with this structure to e.g.<\/em> measure properties such as hydrogen bonding lengths or perform e.g.<\/em> a QTAIM analysis,\u2665<\/sup><\/span> but have not yet acquired the “extended data<\/em>” of figure 6 in the form of coordinates.\u2021\u00a0<\/sup> I have italicised the term extended data<\/em>, being unsure what the journal means by this. If the figure relates to the three-dimensional extended structure of the crystal form of this complex, then one might imagine that any extended data associated with this figure would indeed be the numerical coordinates. Since the authors express the hope that “chemical tuning” of this system might enable complexes exhibiting superconductivity at lower pressures, I fancy that these coordinates might help provide insight into how to achieve such tuning. This closing paragraph of mine arose because I still frequently fail to see even prestiguous journals doing very much to encourage FAIR data associated with articles. In this instance, FAIR, at least to my mind is more than just a Figure (with or without extended data), but is genuinely inter-operable (I) or re-usable (R) data such as indeed are coordinates. To this end, I am unconvinced that this “extended data figure” is indeed properly FAIR.<\/p>\n

\n

\u2021<\/sup>I have requested these from the authors, and hope to make them available in the form of a 3D rotatable model here on the blog. \u2020<\/sup>It would be interesting to know if this model has been tested at the enormous pressures in this experiment. Standard dispersion models pertain to normal pressures. \u2665<\/sup><\/span>As was done here for Na2<\/sub>He<\/a>.<\/p>\n

References<\/h2>\n
  1. E. Snider, N. Dasenbrock-Gammon, R. McBride, M. Debessai, H. Vindana, K. Vencatasamy, K.V. Lawler, A. Salamat, and R.P. Dias, \"RETRACTED ARTICLE: Room-temperature superconductivity in a carbonaceous sulfur hydride\", Nature<\/i>, vol. 586, pp. 373-377, 2020. https:\/\/doi.org\/10.1038\/s41586-020-2801-z<\/a>\n\n<\/li>\n<\/ol>\n\n<\/div> ","protected":false},"excerpt":{"rendered":"

    The title of this post indicates the exciting prospect that a method of producing a room temperature superconductor has finally been achived. This is only possible at enormous pressures however; >267 gigaPascals (GPa) or 2,635,023 atmospheres. 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I was reminded of this when I came across this relatively recent article describing the structures of three binary sulfur-nitrogen anions, as shown in Figure 1 of their article. These are\u2026","rel":"","context":"In "General"","block_context":{"text":"General","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=1"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":28639,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=28639","url_meta":{"origin":22865,"position":1},"title":"S7I1+: The largest anomeric effect exhibited by sulfur.","author":"Henry Rzepa","date":"May 21, 2025","format":false,"excerpt":"In this series of posts about the electronic effects in small sulfur rings I have explored increasingly large induced geometric effects. Here is the largest so far, for the compound S7I1+ The calculated geometry is shown below, with the crystallographic values in parentheses - the two matching very well. The\u2026","rel":"","context":"In "Interesting chemistry"","block_context":{"text":"Interesting chemistry","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=4"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":31892,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=31892","url_meta":{"origin":22865,"position":2},"title":"Identifying the origins of the ring-size specificity of transition metals for polysulfide anions: “tuning” the effect.","author":"Henry Rzepa","date":"September 10, 2026","format":false,"excerpt":"A recently published article addresses the long standing problem of why transition metals complexes such as e.g. Cp2TiCl2 in the presence of solutions of polysulfide dianions containing sulfur chains of various lengths, can react to form sulfur ring complexes of a specific size, depending on the metal. Thus when the\u2026","rel":"","context":"In "Interesting chemistry"","block_context":{"text":"Interesting chemistry","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=4"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":28615,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=28615","url_meta":{"origin":22865,"position":3},"title":"5-Imino-5\u03bb4-heptathiepane 3-oxide. More exuberent anomeric effects.","author":"Henry Rzepa","date":"May 20, 2025","format":false,"excerpt":"The two previous \u00a0posts, on the topic of anomeric effects in 7-membered sulfur rings illustrated how orbital interactions between the lone pairs in the molecules and S-S bonds produced widely varying S-S bond lengths in the molecules, some are shorter than normal (which is ~2.05\u00c5 for e.g. the S8 ring)\u2026","rel":"","context":"In "Interesting chemistry"","block_context":{"text":"Interesting chemistry","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=4"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":32008,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=32008","url_meta":{"origin":22865,"position":4},"title":"Exploring the effect that causes ring-size specificity of transition metals for polysulfide dianions: Cyclopentadienyl-2,6-di-isopropylphenoxy Titanium pentasulfide.","author":"Henry Rzepa","date":"September 14, 2026","format":false,"excerpt":"In the previous post we described the orbital interactions involved in stabilising the formation of a Cp2TiS5 complex (figure 1 below, X=S) rather than a Cp2TiS4 complex when Cp2TiCl2 is treated with a mixture of polysulfide dianions - and how these interactions can be \"tuned\" by variation in the ring\u2026","rel":"","context":"In "crystal_structure_mining"","block_context":{"text":"crystal_structure_mining","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=1745"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":28407,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=28407","url_meta":{"origin":22865,"position":5},"title":"Cyclo-Heptasulfur, S7 – a classic anomeric effect discovered during a pub lunch!","author":"Henry Rzepa","date":"May 16, 2025","format":false,"excerpt":"Way back in 1977, the crystal structure of the sulfur ring S7 was reported. The authors noted that \"The \u03b4 modification of S7 contains bonds of widely differing length: this has never been observed before in an unsubstituted molecule.\" No explanation was offered, although they note that similar effects have\u2026","rel":"","context":"In "crystal_structure_mining"","block_context":{"text":"crystal_structure_mining","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=1745"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]}],"jetpack_likes_enabled":false,"authors":[{"term_id":2661,"user_id":1,"is_guest":0,"slug":"admin","display_name":"Henry Rzepa","avatar_url":"https:\/\/secure.gravatar.com\/avatar\/897b6740f7f599bca7942cdf7d7914af5988937ae0e3869ab09aebb87f26a731?s=96&d=blank&r=g","author_category":"1","first_name":"Henry","last_name":"Rzepa","user_url":"https:\/\/orcid.org\/0000-0002-8635-8390","job_title":"","description":"Emeritus Professor of Computational Chemistry at Imperial College London."}],"jetpack_featured_media_url":"","_links":{"self":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/22865","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=22865"}],"version-history":[{"count":13,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/22865\/revisions"}],"predecessor-version":[{"id":22880,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/22865\/revisions\/22880"}],"wp:attachment":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=22865"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=22865"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=22865"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fppma_author&post=22865"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}