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



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García Baonza, Valentín and Lobato Fernández, Álvaro and Recio, J. Manuel and Taravillo Corralo, Mercedes (2022) Charge analysis in (RE)CrO4 scheelites by combined Raman spectroscopy and computer simulations. Journal of solid state chemistry, 316 . p. 123624. ISSN 0022-4596

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The 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.

Item Type:Article
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CRUE-CSIC (Acuerdos Transformativos 2022)

Uncontrolled Keywords:Chromates, Rare earth elements, Scheelites, Raman spectroscopy, Computational chemistry
Subjects:Sciences > Chemistry > Chemistry, Physical and theoretical
ID Code:75424
Deposited On:17 Nov 2022 08:56
Last Modified:17 Nov 2022 10:06

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