Descriptor and scaling relations for ion mobility in crystalline solids

Descriptor and scaling relations for ion mobility in crystalline solids | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Descriptor and scaling relations for ion mobility in crystalline solids Mohsen Sotoudeh, Axel Groß This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-309875/v2 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 11 Feb, 2022 Read the published version in JACS Au → Version 2 posted You are reading this latest preprint version Show more versions Abstract Ion mobility is a critical performance parameter in electrochemical energy storage and conversion, but also in other electrochemical devices. Based on first-principles electronic structure calculations, we have derived a descriptor for the ion mobility in battery electrodes and solid electrolytes. This descriptor is entirely composed of observables that are easily accessible: ionic radii, oxidation states and the Pauling electronegativities of the involved species. Within a particular class of materials, the migration barriers are connected to this descriptor through linear scaling relations upon the variation of either the cation chemistry of the charge carriers or the anion chemistry of the host lattice. The validity of these scaling relations indicates that a purely ionic view falls short of capturing all factors influencing ion mobility in solids.The identification of these scaling relations has the potential to significantly accelerate the discovery of materials with desired mobility properties. Materials Chemistry Materials Engineering Hard Condensed-matter Physics Soft Condensed-matter Physics Electronic Materials and Devices ion mobility descriptor scaling relations mono- and multivalent charge carriers density functional theory Full Text Additional Declarations There is NO Competing Interest. Supplementary Files DescriptormobilityNatureEnergySI.pdf Descriptor and scaling relations for ion mobility in battery electrodes and solid electrolytes - Supporting Information Cite Share Download PDF Status: Published Journal Publication published 11 Feb, 2022 Read the published version in JACS Au → Version 2 posted You are reading this latest preprint version Show more versions Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-309875","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":17965541,"identity":"e5487a47-f03e-4ec3-bb17-83e3aec48354","order_by":0,"name":"Mohsen Sotoudeh","email":"","orcid":"","institution":"University of Ulm","correspondingAuthor":false,"prefix":"","firstName":"Mohsen","middleName":"","lastName":"Sotoudeh","suffix":""},{"id":17965542,"identity":"a5437323-8946-4e18-a811-643f616f0ee8","order_by":1,"name":"Axel Groß","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA6ElEQVRIie3QMQrCMBSA4YRCpmo3KQTtFSKdipdJKDgpCF6gIHQqdu3mFZycI0K75AAFQXRx7iQiBX1aQVxS3BzyL0mGj+QFIZPpP8OyWS1YGUJd2Lpt5k0IfxHyA7FZI9uIk4VSotth4KXqQmczJOKexGWlIa7KucTLuc/K6YZmDAjlVpDprikSJnHCxdrtbKjN7k9CqK0R3s6pXmSVqjMQ1JBaQ1iRwPhXLiI5IR+ie9dQ5UyKiMMsY38ExI+pWASJhgzK8HSsag4/tjvt7Rr1Uxpuy6vummci/jriqA1AumlNJpPJ9ABrQkrfcmcs+gAAAABJRU5ErkJggg==","orcid":"https://orcid.org/0000-0003-4037-7331","institution":"University of Ulm","correspondingAuthor":true,"prefix":"","firstName":"Axel","middleName":"","lastName":"Groß","suffix":""}],"badges":[],"createdAt":"2021-03-08 12:41:45","currentVersionCode":2,"declarations":"","doi":"10.21203/rs.3.rs-309875/v2","doiUrl":"https://doi.org/10.21203/rs.3.rs-309875/v2","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1021/jacsau.1c00505","type":"published","date":"2022-02-11T18:49:48+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":18144502,"identity":"f784d64d-a717-47f4-b0d1-28e51db067d9","added_by":"auto","created_at":"2022-02-11 18:49:59","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":569875,"visible":true,"origin":"","legend":"","description":"","filename":"Descriptormobilitypreprint.pdf","url":"https://assets-eu.researchsquare.com/files/rs-309875/v2_covered.pdf"},{"id":13637732,"identity":"27d4bf52-dae7-4d22-a3c2-f098368578b6","added_by":"auto","created_at":"2021-09-17 08:47:04","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":564866,"visible":true,"origin":"","legend":"","description":"","filename":"Descriptormobilitypreprint.pdf","url":"https://assets-eu.researchsquare.com/files/rs-309875/v2_covered.pdf"},{"id":13611441,"identity":"f982a340-f361-4d1b-aba1-56982467bd43","added_by":"auto","created_at":"2021-09-17 06:28:40","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":724287,"visible":true,"origin":"","legend":"","description":"","filename":"DescriptormobilityNatureEnergysubmit.pdf","url":"https://assets-eu.researchsquare.com/files/rs-309875/v1_covered.pdf"},{"id":9857945,"identity":"6559fdc1-6560-4ee6-a83b-17a527accc29","added_by":"auto","created_at":"2021-06-01 20:07:56","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":561217,"visible":true,"origin":"","legend":"","description":"","filename":"Descriptormobilitypreprint.pdf","url":"https://assets-eu.researchsquare.com/files/rs-309875/v2_covered.pdf"},{"id":9857879,"identity":"902d8fa0-6aba-4ca3-b8db-e45a78609ea8","added_by":"auto","created_at":"2021-06-01 20:07:50","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":213043,"visible":true,"origin":"","legend":"Descriptor and scaling relations for ion mobility in battery electrodes and solid electrolytes - 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