Essai sur la structure de VO2(B)

Théobald, F.; Cabala, Robert; Bernard, J

doi:10.1016/s0022-4596(76)80013-8

Cited by 232 publications

(119 citation statements)

References 10 publications

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“…These phases, which are metastable with respect to the rutile-structure phase, are prepared by hydrolysis of K2Ti409 (Marchand, Brohan & Tournoux, 1980) and by controlled reduction of V205 (Theobald, Cabala & Bernard, 1976). The powder X-ray study, reported by Theobald et al (1976) for the case of VO2 (B), yields a structure based on a unit of four corner-shared VO6 octahedra arranged as in the ReO3 structure. Different units are connected by edge sharing as illustrated in Fig.…”

Section: Calculation and Resultsmentioning

confidence: 99%

“…The calculations were performed using the unit-cell dimensions reported for VO2 (B) by Theobald et al (1976) and for TiO2 (B) by Marchand et al (1980). For both compounds the ideal structures ( Fig.…”

Section: Vo2 (B) and Tio2 (B) Structuresmentioning

confidence: 99%

“…5" Difference between the predicted and the X-ray structures. ~t Aoh ` has been taken to be 3(U-Z) z/2, where B = 8~'2-U -7 is the quoted temperature factor (taken from Theobald et al, 1976). This represents realistic limits to the expected agreement between calculated and observed coordinates.…”

Section: Vo2 (B) and Tio2 (B) Structuresmentioning

confidence: 99%

“…The present paper will be concerned with complex transition-metal oxides: we shall examine the viability of the techniques by considering the recently discovered TiO2 (B) (Marchand, Brohan & Tournoux, 1980) and VO2(B) (Theobald, Cabala & Bernard, 1976) phases, and a number of titanates, including the Na2Ti6Ol3 and Na2Ti307 (Andersson & Wadsley, 1961, 1962 structures. The structures of all these compounds may be described in terms of distortions from ideal models using regular TiO6 octahedra.…”

Section: Introductionmentioning

confidence: 99%

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Structure prediction of transition-metal oxides using energy-minimization techniques

Catlow¹,

Cormack²,

Théobald³

1984

Acta Crystallogr B Struct Sci

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Computational techniques, based on the minimization of the crystal energy with respect to atomic coordinates, are shown to predict correctly complex crystal structures; illustrations of the technique are given by application to a number of titanium and vanadium oxygen compounds. Two types of compound are considered in this initial study: the TiO2(B) and VO2 (B) structures and the titanates Na2Ti307 and Na2Ti6Oi3. In all cases the deviations of the observed structures from ideal models based on regular TiO6 octahedra are correctly reproduced by the energy-minimization techniques. The work establishes the techniques as a reliable predictive tool for structural studies of ionic and semi-ionic compounds.

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Section: Calculation and Resultsmentioning

confidence: 99%

Section: Vo2 (B) and Tio2 (B) Structuresmentioning

confidence: 99%

Section: Vo2 (B) and Tio2 (B) Structuresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Structure prediction of transition-metal oxides using energy-minimization techniques

Catlow¹,

Cormack²,

Théobald³

1984

Acta Crystallogr B Struct Sci

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show abstract

“…18 Another thermodynamically metastable polymorph VO 2 (B) (C2/m) is the most common phase formed from solution synthesis. It consists of layers of distorted corner and edge-sharing VO 6 octahedra which form a tunnel structure. It has also attracted much interest in the last few years owning to its proper work potential as well as its high energy capacity when used as electrode materials in aqueous Liion batteries (LIBs).…”

Section: -16mentioning

confidence: 99%

Synthesis and formation mechanism of VO₂(A) nanoplates with intrinsic peroxidase-like activity

et al. 2015

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Monocrystalline VO 2 (A) nanoplates have been synthesized via a one-pot hydrothermal process. In situ powder X-ray diffraction was used to monitor the hydrothermal synthesis and it was found that VO 2 (A) nucleates and grows directly from solution after the complete hydrolysis of a 2.0 M VO(acac) 2 precursor solution, rather than involving a previously reported intermediate phase VO 2 (B). A hydrating-exfoliatingsplitting mechanism was established to explain the formation of the nanoplate architecture. The synthesized VO 2 (A) nanoplates showed outstanding peroxidase-like activity and hence are a promising candidate for artificial peroxidase.

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Electronic Structure of Vanadium Dioxide: Ab initio Density Functional Theory Studies of Periodic and Local Systems

Hermann

Chakrabarti

Haras

et al. 2001

phys. stat. sol. (a)

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The electronic structure of vanadium dioxide in its monoclinic and tetragonal (rutile) phase are calculated using the ab initio FP-LAPW method. Both VO 2 phases yield very similar band structures and densities of states (DOS) as expected from their structural similarity. A comparison of theoretical band dispersions of tetragonal VO 2 with recent angular resolved photoemission data yields very good agreement, which confirms the reliability of the FP-LAPW method to account for electronic dispersions in the present systems. The calculations yield metallic behavior for both VO 2 phases in contrast to experimental findings of the monoclinic phase being a small gap semiconductor. This discrepancy is explained by missing correlation contributions in the density functional theory (DFT) scheme used in the calculations. The DOS curves of the bulk systems are compared with the DOS of VO 2 (011) surface clusters obtained by DFT calculations and yield very close similarity in the O 2p band region without surface specific features which remains to be explained.

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Essai sur la structure de VO2(B)

Cited by 232 publications

References 10 publications

Structure prediction of transition-metal oxides using energy-minimization techniques

Structure prediction of transition-metal oxides using energy-minimization techniques

Synthesis and formation mechanism of VO₂(A) nanoplates with intrinsic peroxidase-like activity

Electronic Structure of Vanadium Dioxide: Ab initio Density Functional Theory Studies of Periodic and Local Systems

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Essai sur la structure de VO2(B)

Cited by 232 publications

References 10 publications

Structure prediction of transition-metal oxides using energy-minimization techniques

Structure prediction of transition-metal oxides using energy-minimization techniques

Synthesis and formation mechanism of VO2(A) nanoplates with intrinsic peroxidase-like activity

Electronic Structure of Vanadium Dioxide: Ab initio Density Functional Theory Studies of Periodic and Local Systems

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Product

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Synthesis and formation mechanism of VO₂(A) nanoplates with intrinsic peroxidase-like activity