Bulk modulus change and electron density distribution of high-pressure polymorphs of Fe-Ti-O minerals

Bulk modulus change and electron density distribution of high-pressure polymorphs of Fe-Ti-O minerals | 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 Research Article Bulk modulus change and electron density distribution of high-pressure polymorphs of Fe-Ti-O minerals Takamitsu Yamanaka, Takanori Hattori This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7663836/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract The iron-bearing Fe x Ti y O z minerals are important terrestrial materials for plate tectonics studies and paleo-magnetism in geophysics. The bulk modulus of the Fe x Ti y O z minerals, such as Fe 3 O 4 (magnetite), Fe 2 TiO 4 . (ulvöspinel), FeTiO 3 (ilmenite), Fe 2 TiO 5 (pseudobrokite) are related to the compressions of cation sites and vacant site. Cation site partly occupied by Ti atom shows a smaller K o than that of only Fe atom. The compressibility increases with increasing Ti content in Fe x Ti y O z . The vacant sites in the unit cell are much larger volumes than cation sites in these four structures. The bulk moduli of the unit cells of these samples are very similar to their vacant sites. The compressibility of the cation site is much larger than those of the vacant sites. The cation distribution in the solid solutions have been carried out by neutron diffraction and X-ray diffraction studies. The Fe/Ti distribution has been examined as a function of pressure. The cation sites and vacant sites show different compression with increasing pressure. The cation sites of these minerals at high-pressure conditions were investigated to understand their strong electronic correlations. The crystal internal potential change under high pressure is in an equilibrium state of the external pressure by virial theorem. The structure changes such as high-low electron spin transition, Jahn-Teller effect and d-p-p hybridization in the Fe-O bonds are elucidated by present high-pressure experiments. The d-p -p hybridization in the octahedral cation site was observed by molecular orbital calculation and it brings the deformation of the octahedral cation site. The deformation triggers structure changes in the high-pressure polymorphs. FexTiyOz phases bulk moduli of high-pressure polymorphs molecular orbital calculation contribution of vacant site d-p-Π hybridization in Fe-O bonds Full Text Additional Declarations No competing interests reported. Supplementary Files SupplTable1Fe2TiO4.docx SupplTable2FeTiO3.docx SupplTable3Fe2TiO5.docx Supplementmatter.docx Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version 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. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-7663836","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":524492772,"identity":"a383e526-70e0-49e5-8a9a-e739358d7db5","order_by":0,"name":"Takamitsu 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minerals","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"FexTiyOz phases, bulk moduli of high-pressure polymorphs, molecular orbital calculation, contribution of vacant site, d-p-Π hybridization in Fe-O bonds","lastPublishedDoi":"10.21203/rs.3.rs-7663836/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7663836/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe iron-bearing Fe\u003csub\u003ex\u003c/sub\u003eTi\u003csub\u003ey\u003c/sub\u003eO\u003csub\u003ez\u003c/sub\u003e minerals are important terrestrial materials for plate tectonics studies and paleo-magnetism in geophysics. The bulk modulus of the Fe\u003csub\u003ex\u003c/sub\u003eTi\u003csub\u003ey\u003c/sub\u003eO\u003csub\u003ez\u003c/sub\u003e minerals, such as Fe\u003csub\u003e3\u003c/sub\u003eO\u003csub\u003e4\u003c/sub\u003e (magnetite), Fe\u003csub\u003e2\u003c/sub\u003eTiO\u003csub\u003e4\u003c/sub\u003e. (ulv\u0026ouml;spinel), FeTiO\u003csub\u003e3\u003c/sub\u003e (ilmenite), Fe\u003csub\u003e2\u003c/sub\u003eTiO\u003csub\u003e5\u003c/sub\u003e (pseudobrokite) are related to the compressions of cation sites and vacant site. Cation site partly occupied by Ti atom shows a smaller \u003cem\u003eK\u003c/em\u003e\u003csub\u003e\u003cem\u003eo\u003c/em\u003e\u003c/sub\u003e than that of only Fe atom. The compressibility increases with increasing Ti content in Fe\u003csub\u003ex\u003c/sub\u003eTi\u003csub\u003ey\u003c/sub\u003eO\u003csub\u003ez\u003c/sub\u003e. The vacant sites in the unit cell are much larger volumes than cation sites in these four structures. The bulk moduli of the unit cells of these samples are very similar to their vacant sites. The compressibility of the cation site is much larger than those of the vacant sites. The cation distribution in the solid solutions have been carried out by neutron diffraction and X-ray diffraction studies. The Fe/Ti distribution has been examined as a function of pressure. The cation sites and vacant sites show different compression with increasing pressure.\u003c/p\u003e\u003cp\u003eThe cation sites of these minerals at high-pressure conditions were investigated to understand their strong electronic correlations. The crystal internal potential change under high pressure is in an equilibrium state of the external pressure by virial theorem. The structure changes such as high-low electron spin transition, Jahn-Teller effect and \u003cem\u003ed-p-p\u003c/em\u003e hybridization in the Fe-O bonds are elucidated by present high-pressure experiments. The \u003cem\u003ed-p\u003c/em\u003e-p hybridization in the octahedral cation site was observed by molecular orbital calculation and it brings the deformation of the octahedral cation site. The deformation triggers structure changes in the high-pressure polymorphs.\u003c/p\u003e","manuscriptTitle":"Bulk modulus change and electron density distribution of high-pressure polymorphs of Fe-Ti-O minerals","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-10-06 14:30:46","doi":"10.21203/rs.3.rs-7663836/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"588af7d1-5339-4d4b-af16-473b9788fe2c","owner":[],"postedDate":"October 6th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-11-06T11:23:43+00:00","versionOfRecord":[],"versionCreatedAt":"2025-10-06 14:30:46","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7663836","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7663836","identity":"rs-7663836","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}