Charge analysis in (RE)CrO4 scheelites by combined Raman spectroscopy and computer simulations

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dc.contributor.authorGarcía Baonza, Valentín
dc.contributor.authorLobato Fernández, Álvaro
dc.contributor.authorRecio, J. Manuel
dc.contributor.authorTaravillo Corralo, Mercedes
dc.date.accessioned2023-06-22T12:28:26Z
dc.date.available2023-06-22T12:28:26Z
dc.date.issued2022-09-30
dc.descriptionCRUE-CSIC (Acuerdos Transformativos 2022)
dc.description.abstractThe quest for structure-property relationships in scheelite-type (RE)CrO4 compounds (where RE is a rare earth element) is a difficult task due to the number of exceptions found in RE empirical trends and the uncommon Cr(V) oxidation state. In this work, we experimentally and computationally analyse how the stretching vibrational frequencies ν1(Ag) and ν3(Eg) associated with the [CrO4] tetrahedral units evolve in the (RE)CrO4 crystal family (RE ¼ Nd, Gd, Dy, Ho, and Lu). Since previously reported Cr–O distances and volume changes along with the RE series are not sufficiently accurate to explain the monotonic decrease observed for the ν1(Ag) and ν3(Eg) frequencies, a deeper analysis was performed involving the well-known fact that the bond strength (force constant) decreases as the interatomic distance increases. Our results demonstrates that structural and spectroscopic parameters can be reconciled with classical solid state chemistry ideas when charge effects are considered. This analysis provides a new method for predicting chromium oxidation states from Raman spectroscopy that can be generalised to the study of other crystal families.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (MICINN)
dc.description.statuspub
dc.eprint.idhttps://eprints.ucm.es/id/eprint/75424
dc.identifier.doi10.1016/j.jssc.2022.123624
dc.identifier.issn0022-4596
dc.identifier.officialurlhttps://doi.org/10.1016/j.jssc.2022.123624
dc.identifier.urihttps://hdl.handle.net/20.500.14352/72607
dc.journal.titleJournal of solid state chemistry
dc.language.isoeng
dc.page.initial123624
dc.publisherElsevier
dc.relation.projectIDGC2018-094814-B-C21, PGC2018-094814-B- C22 and RED2018-102612-T
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España
dc.rights.accessRightsopen access
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject.cdu544
dc.subject.keywordChromates
dc.subject.keywordRare earth elements
dc.subject.keywordScheelites
dc.subject.keywordRaman spectroscopy
dc.subject.keywordComputational chemistry
dc.subject.ucmQuímica física (Química)
dc.titleCharge analysis in (RE)CrO4 scheelites by combined Raman spectroscopy and computer simulations
dc.typejournal article
dc.volume.number316
dspace.entity.typePublication
relation.isAuthorOfPublication73d18024-91cf-4d78-8f32-ad7b08310be1
relation.isAuthorOfPublication64eee527-573c-426e-b543-11d4c938309e
relation.isAuthorOfPublicationc979de35-3221-4889-beda-e4d8357c9fa4
relation.isAuthorOfPublication.latestForDiscovery73d18024-91cf-4d78-8f32-ad7b08310be1
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