New Polymorph of InVO<sub>4</sub>: A High-Pressure Structure with Six-Coordinated Vanadium

Errandonea, Daniel; Gomis, O.; García-Domene, B.; Pellicer‐Porres, J.; Katari, Vasundhara; Achary, S.N.; Tyagi, A. K.; Popescu, Cătălin

doi:10.1021/ic402043x

Cited by 64 publications

(126 citation statements)

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“…4. The compression of the LP wolframite phase is anisotropic, as observed in other wolframite-structured oxides [22,45]. Particularly in InTaO 4 , the b axis is the most compressible axis.…”

Section: Resultsmentioning

confidence: 81%

Pressure-induced phase transition and band-gap collapse in the wide-band-gap semiconductorInTaO4

et al. 2016

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A pressure-induced phase transition, associated with an increase of the coordination number of In and Ta, is detected beyond 13 GPa in InTaO 4 by combining synchrotron x-ray diffraction and Raman measurements in a diamond-anvil cell with ab initio calculations. High-pressure optical-absorption measurements were also carried out. The high-pressure phase has a monoclinic structure that shares the same space group with the low-pressure phase (P 2/c). The structure of the high-pressure phase can be considered as a slight distortion of an orthorhombic structure described by space group Pcna. The phase transition occurs together with a unit-cell volume collapse and an electronic band-gap collapse observed by experiments and calculations. Additionally, a band crossing is found to occur in the low-pressure phase near 7 GPa. The pressure dependence of all the Raman-active modes is reported for both phases as well as the pressure dependence of unit-cell parameters and the equations of state. Calculations also provide information on infrared-active phonons and bond distances. These findings provide insights into the effects of pressure on the physical properties of InTaO 4 .

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Section: Resultsmentioning

confidence: 81%

Pressure-induced phase transition and band-gap collapse in the wide-band-gap semiconductorInTaO4

et al. 2016

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“…Therefore, the abnormal change in compressibility and Raman vibration of MgV 2 O 6 may be attributed to the coordination number of vanadium ions changes from 5 + 1 to 6 at about 4 GPa (forming a more rigid network). This phenomenon is different from the increase in coordination number of vanadium, which is caused by the conversion from tetrahedral VO 4 to octahedral VO 6 as occurred in InVO 4 under pressure47. It is well known that the different catalytic properties of bulk and supported vanadate catalysts can usually be related to modifications in the coordination of the vanadium ions48.…”

Section: Resultsmentioning

confidence: 95%

Exploring the coordination change of vanadium and structure transformation of metavanadate MgV2O6 under high pressure

Tang

Xie

et al. 2016

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Raman spectroscopy, synchrotron angle-dispersive X-ray diffraction (ADXRD), first-principles calculations, and electrical resistivity measurements were carried out under high pressure to investigate the structural stability and electrical transport properties of metavanadate MgV2O6. The results have revealed the coordination change of vanadium ions (from 5+1 to 6) at around 4 GPa. In addition, a pressure-induced structure transformation from the C2/m phase to the C2 phase in MgV2O6 was detected above 20 GPa, and both phases coexisted up to the highest pressure. This structural phase transition was induced by the enhanced distortions of MgO6 octahedra and VO6 octahedra under high pressure. Furthermore, the electrical resistivity decreased with pressure but exhibited different slope for these two phases, indicating that the pressure-induced structural phase transitions of MgV2O6 was also accompanied by the obvious changes in its electrical transport behavior.

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“…A complete description of the stable phases is presented in conjunction with the experimental data from literature. After, we go further and we put forward other possible high pressure phases for a range of pressure beyond the one reached in the experiments performed by Errandonea et al 25 to determine the transition pressures at ambient temperature and the range of pressure stability of each phase by using the quasiharmonic approximation. We also report the evolution of phonon frequencies for the most stable polymorphs as well as the phonon spectrum and phonon density of states (phonon DOS) of each phase, which in turns will help us to determine the stability of each phase.…”

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confidence: 99%

First-Principles Study of InVO₄ under Pressure: Phase Transitions from CrVO₄- to AgMnO₄-Type Structure

et al. 2017

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First-principles calculations have been carried out to study the InVO compound under pressure. In this work, total energy calculations were performed in order to analyze the structural behavior of the experimentally known polymorphs of InVO: α-MnMoO-type (I), CrVO-type (III), and wolframite (V). In addition, in this paper we present our results about the stability of this compound beyond the pressures reached by experiments. We propose some new high-pressure phases on the basis of the study of 13 possible candidates. The quasi-harmonic approximation has been used to calculate the sequence of phase transitions at 300 K: CrVO-type, III (the transition pressure is given in parentheses) → wolframite, V (4.4 GPa) → raspite, VI (28.1 GPa) → AgMnO-type, VII (44 GPa). Equations of state and phonon frequencies as a function of pressure have been calculated for the studied phases. In order to determine the stability of each phase, we also report the phonon dispersion along the Brillouin zone and the phonon density of states for the most stable polymorphs. Finally, the electronic band structure for the low- and high-pressure phases for the studied polymorphs is presented as well as the pressure evolution of the band gap by using the HSE06 hybrid functional.

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New Polymorph of InVO₄: A High-Pressure Structure with Six-Coordinated Vanadium

Cited by 64 publications

References 52 publications

Pressure-induced phase transition and band-gap collapse in the wide-band-gap semiconductorInTaO4

Pressure-induced phase transition and band-gap collapse in the wide-band-gap semiconductorInTaO4

Exploring the coordination change of vanadium and structure transformation of metavanadate MgV2O6 under high pressure

First-Principles Study of InVO₄ under Pressure: Phase Transitions from CrVO₄- to AgMnO₄-Type Structure

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New Polymorph of InVO4: A High-Pressure Structure with Six-Coordinated Vanadium

Cited by 64 publications

References 52 publications

Pressure-induced phase transition and band-gap collapse in the wide-band-gap semiconductorInTaO4

Pressure-induced phase transition and band-gap collapse in the wide-band-gap semiconductorInTaO4

Exploring the coordination change of vanadium and structure transformation of metavanadate MgV2O6 under high pressure

First-Principles Study of InVO4 under Pressure: Phase Transitions from CrVO4- to AgMnO4-Type Structure

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New Polymorph of InVO₄: A High-Pressure Structure with Six-Coordinated Vanadium

First-Principles Study of InVO₄ under Pressure: Phase Transitions from CrVO₄- to AgMnO₄-Type Structure