Preparation and characterization of AlVO<sub>4</sub>compound

Arisi, E.; Palomares-Sánchez, S.A.; Leccabue, F.; Watts, B.E.; Bocelli, G.; Calderón, Francisco García; Calestani, G.; Righi, Lara

doi:10.1023/b:jmsc.0000017773.12230.1f

Cited by 30 publications

(55 citation statements)

References 4 publications

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“…The experimental V-O bond length in CeVO 4 of 1.71 Å lies in the 1.62-1.84 Å range of the values reported for AlVO 4 with average values of 1.72, 1.73, and 1.74 Å for the three VO 4 tetrahedra. 61 The calculated bulk modulus of CeVO 4 is 1.26 and 0.90 Mbar with LDA and GGA-PBE, respectively. Inclusion of the Hubbard U term yields changes of approximately −5% and +2%, respectively.…”

Section: A Equilibrium Volumes and Bulk Modulusmentioning

confidence: 93%

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Formation of the cerium orthovanadateCeVO4:DFT+Ustudy

2007

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We report density functional theory calculations of the structural, electronic, and thermodynamic properties of cerium orthovanadate ͑CeVO 4 ͒ employing the local density approximation ͑LDA͒, generalized gradient approximation ͑GGA-PBE͒, LDA+U, and GGA-PBE+ U functionals. The LDA+ U, GGA-PBE+ U, LDA, and GGA-PBE equilibrium volumes deviate by −2.4%, +3.6%, −7.4%, and −0.8%, respectively, from experimental results. DFT+ U ͑DFT͒ predicts an antiferromagnetic ͑ferromagnetic͒ insulating ͑metallic͒ ground state, which is in agreement with experimental observations. DFT+ U yields Ce and V ions in the III+ and V+ oxidation state, respectively. CeVO 4 can be obtained by the reaction between Ce 2 O 3 and V 2 O 5 ͓ 1 2 Ce 2 O 3 ͑s͒ + 1 2 V 2 O 5 ͑s͒ → CeVO 4 ͑s͔͒ under an inert atmosphere, which is described as exoenergetic ͉͑⌬H 0 ͉ = 1.6− 1.8 eV͒ by all functionals. The reaction 1 2 Ce 2 O 3 ͑s͒ + 1 2 V 2 O 5 ͑s͒ → CeO 2 ͑s͒ +VO 2 ͑s͒ is exoenergetic with ͉⌬H 0 ͉ = 0.75, 0.25, 1.70, and 1.24 eV for LDA+ U, GGA-PBE+ U, LDA, and GGA-PBE, respectively. Hence, V V+ is more easily reduced to V IV+ than Ce IV+ to Ce III+ , but the difference is small as obtained with DFT+ U, PBE+ U, in particular. The variation of this reaction energy is due to the different performance of the various approaches for the description of the change in oxidation state of cerium, IV+ to III+ ͓J. L. F. Da Silva et al., Phys. Rev. B 75, 045121 ͑2007͔͒. The small difference between the V V and Ce IV reducibilities may have consequences for the use of CeO 2 as support of V 2 O 5 catalysts in selective oxidation.

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Section: A Equilibrium Volumes and Bulk Modulusmentioning

confidence: 93%

“…The unit cell of the former is triclinic with space group P1. 61 The system contains twoand threefold coordinated O atoms, five-and sixfold coordinated Al atoms, and fourfold V atoms. The AlVO 4 structure possesses three symmetry-inequivalent VO 4 tetrahedra.…”

Section: A Equilibrium Volumes and Bulk Modulusmentioning

confidence: 99%

Formation of the cerium orthovanadateCeVO4:DFT+Ustudy

2007

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“…After the refinements were completed it was apparent that the P 1 1 phase is isostructural with FeVO 4 (Robertson & Kostiner, 1972) and AlVO 4 (Arisi et al, 2004), which are stable at ambient pressure. The lattice parameters of the P 1 1 ABO 4 structure are compared in Table 6.…”

Section: Figurementioning

confidence: 99%

Structures of two new high-pressure forms of AlPO₄by X-ray powder diffraction and NMR spectroscopy

Kanzaki

Xue

Reibstein

et al. 2011

Acta Crystallogr Sect B

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The crystal structures of two new high-pressure AlPO(4) phases are reported. One phase synthesized at 6 GPa and 1523 K is triclinic (P1) whilst the other phase synthesized at 7 GPa and 1773 K is monoclinic (P2(1)/c). (31)P MAS (magic-angle spinning) NMR suggests three tetrahedral P sites with equal abundance in both phases. (27)Al 3Q MAS NMR spectra provided evidence for two octahedral sites and one five-coordinated Al site in each phase. The crystal structures were solved using an ab initio structure determination technique from synchrotron powder X-ray diffraction data utilizing the local structural information from NMR, and were further refined by the Rietveld method. Both phases contain doubly bent chains made of six edge-shared Al polyhedra (including five-coordinated Al), which are joined by PO(4) tetrahedra. The P1 phase is isostructural with FeVO(4) and AlVO(4). The two phases differ in the packing manner of the chains. This study has demonstrated that the combined application of ab initio structure determination via X-ray powder diffraction and solid-state NMR spectroscopy is a powerful approach to the rapid solution of complex inorganic crystal structures.

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“…metal cations. [24,25] No obvious relationship between the geometries of these polyoxovanadate anions and charge balancing cations has been observed to date, owing to the complexity and diversity of polyoxovanadate anions. Therefore more examples with different balancing metal cations are needed before a structure-directing effect of balancing cations on the topology of polyoxovanadate compounds can be reliably and predictably explained.…”

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Synthesis, Structure, and Theoretical Investigations of an Alkaline Earth Vanadate Oxide Compound (Ca4V4O14): Electronic, Optical, and Chemical Bond Properties

et al. 2011

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One novel purely inorganic d 0 polyoxovanadate compound Ca 4 V 4 O 14 (1) was obtained and characterized structurally. The chain-like [V 4 O 14 ] 8À anion, built up from distorted VO 5 trigonal bipyramids and VO 4 tetrahedras is rarely observed. The reason for structural distortions is ascribed to the second-order Jahn-Teller effect. The band structure, the density of states, linear optical response functions, the dielectric constants of the static case e(0), and refractive indexes were calculated by the density functional theory method. The nature of the V-O and Ca-O bonds, and of the electronic absorption peak are discussed in detail.

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Preparation and characterization of AlVO₄compound

Cited by 30 publications

References 4 publications

Formation of the cerium orthovanadateCeVO4:DFT+Ustudy

Formation of the cerium orthovanadateCeVO4:DFT+Ustudy

Structures of two new high-pressure forms of AlPO₄by X-ray powder diffraction and NMR spectroscopy

Synthesis, Structure, and Theoretical Investigations of an Alkaline Earth Vanadate Oxide Compound (Ca4V4O14): Electronic, Optical, and Chemical Bond Properties

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Preparation and characterization of AlVO4compound

Cited by 30 publications

References 4 publications

Formation of the cerium orthovanadateCeVO4:DFT+Ustudy

Formation of the cerium orthovanadateCeVO4:DFT+Ustudy

Structures of two new high-pressure forms of AlPO4by X-ray powder diffraction and NMR spectroscopy

Synthesis, Structure, and Theoretical Investigations of an Alkaline Earth Vanadate Oxide Compound (Ca4V4O14): Electronic, Optical, and Chemical Bond Properties

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Product

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Preparation and characterization of AlVO₄compound

Structures of two new high-pressure forms of AlPO₄by X-ray powder diffraction and NMR spectroscopy