Stability of Wadsley-type vanadium oxides V2O5 and V6O13 at high pressures

Hakala, Branislav Viliam; Manousou, Dimitra K.; Glazyrin, Konstantin; Crichton, Wilson A.; Friese, Karen; Grzechnik, Andrzej

doi:10.1016/j.jallcom.2022.164966

Cited by 3 publications

(7 citation statements)

References 75 publications

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“…Based on the crystal chemical considerations regarding all known polymorphs in the Wadsley -type compounds V n O 2 n +1 , it was argued that these binary oxides would tend to transform to the double-layer configuration with edge- and corner-sharing octahedra of the VO 2 (B) type at high pressures and temperatures . The present study was performed to verify this claim for V 6 O 13 subjected to extreme conditions using high-pressure synthesis in large-volume presses both in situ (followed by energy-dispersive synchrotron powder diffraction) and ex situ .…”

Section: Introductionmentioning

confidence: 81%

“…It leads to the formation of new polymorphs with vanadium in quite uncommon local environments for the respective valence state. Examples include the vanadates with the V 5+ ions in tetrahedral coordination at ambient pressure that undergo phase transitions to structures with the octahedral coordination at high pressures. − On compression, the physical properties of the vanadates are also changed. For instance, low-dimensional β-A 0.33 V 2 O 5 bronzes (A = Li, Na, Ag, etc. )…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…Upon compression at room temperature, V 6 O 13 is structurally stable to at least 9.4 GPa, while α-V 2 O 5 irreversibly transforms to an amorphous phase at about 7.3 GPa . The polymorph crystallizing from the amorphous material and recoverable to atmospheric conditions is δ-V 2 O 5 ( C 2/ c , Z = 4). ,, Its crystal structure consists of pairs of edge-sharing distorted VO 6 octahedra sharing corners with each other to form layers. Corner-sharing of the octahedra from adjacent layers results in a three-dimensional structure for δ-V 2 O 5 , which is quite similar to VO 2 (B) since its structure has solely the double layer as a building block.…”

Section: Introductionmentioning

confidence: 99%

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Structures, Phase Stability, Amorphization, and Decomposition of V₆O₁₃ at High Pressures and Temperatures: Synthesis of Rutile-Related V_0.92O₂

Grzechnik,

Hakala,

Kurig

et al. 2024

Crystal Growth & Design

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The stability of mixed-valence V 6 O 13 at high pressures and high temperatures is studied experimentally in multianvil presses both ex situ and in situ using synchrotron energy-dispersive powder diffraction. V 6 O 13 starts to amorphize and decomposes above 18.5 GPa at room temperature. It transforms to rutile-related V 0.92 O 2 above 500 K in the pressure range up to about 15−17.5 GPa. The crystal structure of this new phase (C12/m1, Z = 4) was determined from laboratory single-crystal and powder X-ray diffraction data measured on single crystals grown at 10 GPa and 1373 K. The characteristic feature is the presence of two zigzag V− V chains. One of them has equidistant V atoms, while the other is with short and long V−V distances. In the average-ordered structure (P2/m, Z = 2), both V−V chains are linear and equidistant. The M2 polymorph of VO 2 is considered to be the ordered (though distorted) variant of V 0.92 O 2 . The experiments are complemented by density functional theory calculations and global explorations of the energy landscape of V 6 O 13 and V 0.92 O 2 compounds at high pressures using a multimethodological approach to construct and predict feasible structures.

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Section: Introductionmentioning

confidence: 81%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Structures, Phase Stability, Amorphization, and Decomposition of V₆O₁₃ at High Pressures and Temperatures: Synthesis of Rutile-Related V_0.92O₂

Grzechnik,

Hakala,

Kurig

et al. 2024

Crystal Growth & Design

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“…On the other hand, the coexistence of long-range magnetic and nonmagnetic spin-singlet states seems to be a rather rare phenomenon which has (only) been proposed to occur in the low-temperature monoclinic phase of V 6 O 13 , a potential cathod material for Li-ion batteries [60,61]. The low-temperature electronic structure, magnetic properties, and microscopic parameters of the charge-orbital ordering of V ions in V 6 O 13 still remain to be controversial [62][63][64][65].…”

Section: Introductionmentioning

confidence: 99%

Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13

Leonov

2022

Jetp Lett.

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Charge and orbital ordering, magnetic state, and exchange couplings in quasi-one-dimensional vanadate V6O13, a potential cathod material for Li-ion batteries, are investigated using the density functional theory with Coulomb interaction correction method (DFT + U). While the difference between t2g orbital occupancies of V4+ (with a nominal 3d1 electronic configuration) and V5+ ions is large and gives direct evidence for charge and orbital ordering, the screening is so effective that the total 3d charge disproportionation is rather small. Our results show that the occupied t2g states of V4+ ions in the single V-V layer form a spin-singlet molecular orbital, while the rest half of V4+ ions in the structurally distinct double V-V layers order antiferromagnetically in the low-temperature insulating phase of V6O13. We conclude that the metal-insulator transition and lowtemperature magnetic properties of V6O13 involve the spin-Peierls transition assisted by orbital ordering and concomitant distortions of the crystal structure.

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Investigation of the influence of VO2 formation on the structural morphology and magnetic properties in hydrothermally synthesized V6O13

Liu,

Zhu,

et al. 2024

J Mater Sci: Mater Electron

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Stability of Wadsley-type vanadium oxides V2O5 and V6O13 at high pressures

Cited by 3 publications

References 75 publications

Structures, Phase Stability, Amorphization, and Decomposition of V₆O₁₃ at High Pressures and Temperatures: Synthesis of Rutile-Related V_0.92O₂

Structures, Phase Stability, Amorphization, and Decomposition of V₆O₁₃ at High Pressures and Temperatures: Synthesis of Rutile-Related V_0.92O₂

Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13

Investigation of the influence of VO2 formation on the structural morphology and magnetic properties in hydrothermally synthesized V6O13

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Stability of Wadsley-type vanadium oxides V2O5 and V6O13 at high pressures

Cited by 3 publications

References 75 publications

Structures, Phase Stability, Amorphization, and Decomposition of V6O13 at High Pressures and Temperatures: Synthesis of Rutile-Related V0.92O2

Structures, Phase Stability, Amorphization, and Decomposition of V6O13 at High Pressures and Temperatures: Synthesis of Rutile-Related V0.92O2

Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13

Investigation of the influence of VO2 formation on the structural morphology and magnetic properties in hydrothermally synthesized V6O13

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Product

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Structures, Phase Stability, Amorphization, and Decomposition of V₆O₁₃ at High Pressures and Temperatures: Synthesis of Rutile-Related V_0.92O₂

Structures, Phase Stability, Amorphization, and Decomposition of V₆O₁₃ at High Pressures and Temperatures: Synthesis of Rutile-Related V_0.92O₂