Flux Growth of Vanadyl Pyrophosphate, (VO)₂P₂O₇, and Spin Dimer Analysis of the Spin Exchange Interactions of (VO)₂P₂O₇ and Vanadyl Hydrogen Phosphate, VO(HPO₄)·0.5H₂O

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Abstract

Large transparent blue crystals of vanadyl pyrophosphate, (VO)₂P₂O₇, were grown from a phosphorus pentoxide flux, and the single-crystal X-ray structure of (VO)₂P₂O₇ was determined with high precision. On the basis of spin dimer analysis, we examined the spin exchange interactions of (VO)₂P₂O₇ and its precursor VO(HPO₄)·0.5H₂O. Our analysis of (VO)₂P₂O₇ using two high-precision crystal structures shows unambiguously that the V3−V4 chain has a larger spin gap than does the V1−V2 chain and that the super-superexchange (V−O···O−V) interaction is stronger than the superexchange (V−O−V) interaction in the V3−V4 chain while the opposite is true in the V1−V2 chain. Our analysis of VO(HPO₄)·0.5H₂O reveals that the superexchange interaction must dominate over the super-superexchange interaction, in disagreement with the conclusion from a powder neutron scattering study of VO(DPO₄)·0.5D₂O.

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This article has been cited by 30 ACS Journal articles (5 most recent appear below).

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  Facile Synthesis of Zero-, One-, and Two-Dimensional Vanadyl Pyrophosphates

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  • Facile Synthesis of Zero-, One-, and Two-Dimensional Vanadyl Pyrophosphates

    Diego Solis-Ibarra, Jared S. Silvia, Vojtech Jancik, and Christopher C. Cummins
    Inorganic Chemistry2011 50 (20), 9980-9984

    Crystallization of Na2VOP2O7 from its aqueous solution results in formation of a one-dimensional inorganic polymer {Na2VO(H2O)P2O7·7H2O}n (1). When this polymer is dehydrated at elevated temperatures this polymer undergoes a phase transition to form the ...

    Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
• 

  Density Functional Analysis of the Magnetic Structure of Li₃RuO₄: Importance of the Ru–O···O–Ru Spin-Exchange Interactions and Substitutional Ru Defects at the Li Sites

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  • Density Functional Analysis of the Magnetic Structure of Li₃RuO₄: Importance of the Ru–O···O–Ru Spin-Exchange Interactions and Substitutional Ru Defects at the Li Sites

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    We evaluated the spin-exchange interactions of Li3RuO4 by performing energy-mapping analysis based on density functional calculations and examined the nature of its magnetic transition at T1 = 66 K and the divergence of the field-cooled and zero-field-...

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• 

  On the Nature of the Spin Frustration in the CuO₂ Ribbon Chains of LiCuVO₄: Crystal Structure Determination at 1.6 K, Magnetic Susceptibility Analysis, and Density Functional Evaluation of the Spin Exchange Constants

  Hyun-Joo Koo, Changhoon Lee, Myung-Hwan Whangbo, Garry J. McIntyre, and Reinhard K. Kremer
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  • On the Nature of the Spin Frustration in the CuO₂ Ribbon Chains of LiCuVO₄: Crystal Structure Determination at 1.6 K, Magnetic Susceptibility Analysis, and Density Functional Evaluation of the Spin Exchange Constants

    Hyun-Joo Koo, Changhoon Lee, Myung-Hwan Whangbo, Garry J. McIntyre, and Reinhard K. Kremer
    Inorganic Chemistry2011 50 (8), 3582-3588

    The spin-1/2 Cu2+ ions of LiCuVO4 form one-dimensional chains along the b direction, and the spin frustration in LiCuVO4 is described in terms of the nearest-neighbor ferromagnetic exchange J1 and the next-nearest-neighbor antiferromagnetic exchange J2 in ...

    Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
• 

  Stereo-Active Lone-Pair Control on the Ferromagnetic Behavior in VO(SeO₂OH)₂: A New Acentric Ferromagnetic Material

  Sang-Hwan Kim, Jeongho Yeon, Athena S. Sefat, David G. Mandrus, and P. Shiv Halasyamani
  Chemistry of Materials2010 22 (24), 6665-6672

  • Stereo-Active Lone-Pair Control on the Ferromagnetic Behavior in VO(SeO₂OH)₂: A New Acentric Ferromagnetic Material

    Sang-Hwan Kim, Jeongho Yeon, Athena S. Sefat, David G. Mandrus, and P. Shiv Halasyamani
    Chemistry of Materials2010 22 (24), 6665-6672

    A new acentric ferromagnetic material, VO(SeO2OH)2, has been synthesized and characterized by single crystal X-ray diffraction, second harmonic generation (SHG), and magnetization measurements. The crystal structure of VO(SeO2OH)2 consists of linear ...

    Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
• 

  Finite Magnetization Plateau from a Two-Dimensional Antiferromagnet: Density Functional Analysis of the Magnetic Structure of Cu₃(P₂O₆OH)₂

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  Inorganic Chemistry2010 49 (20), 9253-9256

  • Finite Magnetization Plateau from a Two-Dimensional Antiferromagnet: Density Functional Analysis of the Magnetic Structure of Cu₃(P₂O₆OH)₂

    Hyun-Joo Koo and Myung-Hwan Whangbo
    Inorganic Chemistry2010 49 (20), 9253-9256

    We evaluated the intrachain and interchain spin exchanges of Cu3(P2O6OH) consisting of (Cu2−Cu2−Cu1)∞ chains by density functional calculations to find that the magnetic properties of Cu3(P2O6OH)2 are not governed by the J1−J2−J2 trimer chain along the c-...

    Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links

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