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  Kinetically Controlled Reduction of beta-Vanadyl(V) Orthophosphate: Synthesis and Characterization of New Metastable Polymorphs of Vanadium(III) Phosphate

Kunz, S. L., Roy, S. C., Bredow, T., Schwarz, U., & Glaum, R. (2022). Kinetically Controlled Reduction of beta-Vanadyl(V) Orthophosphate: Synthesis and Characterization of New Metastable Polymorphs of Vanadium(III) Phosphate. Inorganic Chemistry, 507-519. doi:10.1021/acs.inorgchem.1c03070.

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 Creators:
Kunz, Sylvia Lorraine1, Author
Roy, Subrata Chandra1, Author
Bredow, Thomas1, Author
Schwarz, Ulrich2, Author              
Glaum, Robert1, Author
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1External Organizations, ou_persistent22              
2Ulrich Schwarz, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863423              

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 Abstract: Two thermodynamically metastable polymorphs of vanadium(III) phosphate, (VPO4)-P-III-m1 and VPO4-m2, have been obtained via reduction of beta-(VOPO4)-O-V by moist hydrogen. The XRPD pattern of VPO4-m1 can be assigned based on the crystal structure of beta-(VOPO4)-O-V, though with distinctly different lattice parameters (VPO4-m1/beta-VOPO4: Pnma, a = 7.3453(12)/ 7.7863(5) angstrom, b = 6.4001(12)/6.1329(3) angstrom, c = 7.3196(13)/6.9673(5) angstrom). The XRPD pattern of VPO4-m2 was found to be very similar to that of Fe-2(VO)(P2O7)(PO4) (VPO4-m2: P21/m, Z = 2, a = 8.792(4) angstrom, b = 5.269(2) angstrom, c = 10.398(6) angstrom, beta= 112.60(4)degrees). The crystal structure models for VPO4-m1 and VPO4-m2 have been optimized by DFT calculations. Polymorph m1 contains the unprecedented butterfly shaped [(VO4)-O-III] chromophore and has been further characterized by magnetic measurements, by powder reflectance spectroscopy (NIR/vis/UV), and IR spectroscopy. For six polymorphic forms of VPO4 (m1', m1 '', m2, m3, m4, and m5), DFT calculations have been performed. For the existence of VPO4-m1', -m1 '', and -m2, our experiments provide evidence. VPO4-m3, -m4, and -m5 were obtained by structure optimization based on reduced beta-VOPO4. Their stability is predicted by the DFT calculations.

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Language(s): eng - English
 Dates: 2022-01-102022-01-10
 Publication Status: Published in print
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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: 507 - 519 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669