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  The crystal growth and properties of novel magnetic double molybdate RbFe5(MoO4)7 with mixed Fe3+/Fe2+ states and 1D negative thermal expansion

Chimitova, O. D., Bazarov, B. G., Bazarova, J. G., Atuchin, V. V., Azmi, R., Sarapulova, A. E., et al. (2021). The crystal growth and properties of novel magnetic double molybdate RbFe5(MoO4)7 with mixed Fe3+/Fe2+ states and 1D negative thermal expansion. CrystEngComm, 23, 3297-3307. doi:10.1039/d1ce00118c.

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 Creators:
Chimitova, O. D.1, Author
Bazarov, B. G.1, Author
Bazarova, J. G.1, Author
Atuchin, V. V.1, Author
Azmi, R.1, Author
Sarapulova, A. E.1, Author
Mikhailova, D.1, Author
Balachandran, G.1, Author
Fiedler, A.1, Author
Geckle, U.1, Author
Prots, Yu.1, Author
Komarek, A. C.2, Author              
Gavrilova, T. A.1, Author
Prosvirin, I. P.1, Author
Yang, Yi1, Author
Lin, Zheshuai1, Author
Knapp, M.1, Author
Ehrenberg, H.1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Alexander Komarek, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863446              

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Free keywords: Chemistry; Crystallography;
 Abstract: Single crystals of new compound RbFe5(MoO4)(7) were successfully grown by the flux method, and their crystal structure was determined using the X-ray single-crystal diffraction technique. The XRD analysis showed that the compound crystallizes in the monoclinic space group P2(1)/m, with unit cell parameters a = 6.8987(4), b = 21.2912(12) and c = 8.6833(5) angstrom, beta = 102.1896(18)degrees, V = 1246.66(12) angstrom(3), Z (molecule number in the unit cell) = 2, R-factor (reliability factor) = 0.0166, and T = 293(2) K. Raman spectra were collected on the single crystal to show the local symmetry of MoO4 tetrahedra, after the confirmation of crystal composition using energy dispersive X-ray spectroscopy (EDS). The polycrystalline samples were synthesized by a solid-state reaction in the Ar atmosphere; the particle size and thermal stability were investigated by scanning electron microscopy (SEM) and differential scanning calorimetry (DSC) analyses. The compound decomposes above 1073 K in an Ar atmosphere with the formation of Fe(iii) molybdate. The thermal expansion coefficient along the c direction has the value alpha = -1.3 ppm K-1 over the temperature range of 298-473 K. Magnetic measurements revealed two maxima in the magnetization below 20 K, and paramagnetic behavior above 50 K with the calculated paramagnetic moment of 12.7 mu B per formula unit is in good agreement with the presence of 3Fe(3+) and 2Fe(2+) in the high-spin (HS) state. The electronic structure of RbFe5(MoO4)(7) is comparatively evaluated using X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) calculations.

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Language(s): eng - English
 Dates: 2021-03-252021-03-25
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000640248800001
DOI: 10.1039/d1ce00118c
 Degree: -

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Title: CrystEngComm
  Other : CrystEngComm
Source Genre: Journal
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Publ. Info: London : Royal Society of Chemistry
Pages: - Volume / Issue: 23 Sequence Number: - Start / End Page: 3297 - 3307 Identifier: ISSN: 1466-8033
CoNE: https://pure.mpg.de/cone/journals/resource/954928434986