{"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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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":28615,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=28615","url_meta":{"origin":22865,"position":1},"title":"5-Imino-5\u03bb4-heptathiepane 3-oxide. 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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":[]},{"id":11279,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=11279","url_meta":{"origin":22865,"position":3},"title":"An example of an extreme gauche effect: FSSF.","author":"Henry Rzepa","date":"September 21, 2013","format":false,"excerpt":"The best known example of the gauche effect is 1,2-difluoroethane, which exhibits a relatively small preference of ~0.5 kcal\/mol for this conformer over the anti orientation, which is also a minimum. But FSSF, which I discussed in the previous post, beats this hands down! It also, by the way, must\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":"FSSF-ELF","src":"https:\/\/i0.wp.com\/www.ch.imperial.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2013\/09\/FSSF-ELF.jpg?resize=350%2C200","width":350,"height":200},"classes":[]},{"id":26272,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=26272","url_meta":{"origin":22865,"position":4},"title":"Pre-mechanism for the Swern Oxidation: formation of chlorodimethylsulfonium chloride.","author":"Henry Rzepa","date":"August 25, 2023","format":false,"excerpt":"The Swern oxidation is a class of \"activated\" dimethyl sulfoxide (DMSO) reaction in which the active species is a chlorodimethylsulfonium chloride salt. The mechanism of this transformation as shown in e.g. Wikipedia is illustrated below.\u2021 However, an interesting and important aspect of chemistry is not apparent in this schematic mechanism\u2026","rel":"","context":"In "Curly arrows"","block_context":{"text":"Curly arrows","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2327"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":28515,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=28515","url_meta":{"origin":22865,"position":5},"title":"Cycloheptasulfur sulfoxide, S7O – Anomeric effects galore!","author":"Henry Rzepa","date":"May 19, 2025","format":false,"excerpt":"The monosulfoxide of cyclo-heptasulfur was reported along with cycloheptasulfur itself in 1977, along with the remarks that \"The \u03b4 modification of S7 contains bonds of widely differing length: this has never been observed before in an unsubstituted molecule. and \"the same effect having also been observed in other sulfur rings\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":[]}],"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","0":null,"1":"","2":"","3":"","4":"","5":"","6":"","7":"","8":""}],"_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}]}}