Meta-stable phases in the MnTaO system

Esmaeilzadeh, Saeid; Grîns, Jêkabs

doi:10.1016/s1293-2558(01)01216-x

Cited by 14 publications

(8 citation statements)

References 13 publications

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“…The LiNbO 3 -type structure was reported, for example, for LiTaO 3 , LiReO 3 , (Li,Cu)TaO 3 , , (Li,Cu)NbO 3 , , HgTiO 3 , AgTaO 3 , MnTiO 3 , , MnSnO 3 , , and FeTiO 3 . In recent years, many new LiNbO 3 -type compounds have been discovered using the high-pressure high-temperature synthesis technique, including ZnSnO 3 , , ZnTiO 3 , Zn 2 FeTaO 6 , ScFeO 3 , (In 1– x M x )MO 3 ( x ≈ 0.111–0.176; M = Fe 0.5 Mn 0.5 ), , CdPbO 3 , LiOsO 3 , Mn 2 FeMO 6 (M = Nb and Ta), Mn(Mn 1/3 M 2/3 )O 3 (M = Nb and Ta), , MnTaO 2 N, PbNiO 3 , and PbZnO 3 . They show ferroelectric, multiferroic, and second-harmonic generation properties and unconventional magnetic ordering; − ,, they were also suggested as visible light photovoltaic materials from first-principles calculations …”

Section: Introductionmentioning

confidence: 99%

LiNbO₃-Type Oxide (Tl_1–xSc_x)ScO₃: High-Pressure Synthesis, Crystal Structure, and Electronic Properties

Belik

Kumagai³

et al. 2016

Inorg. Chem.

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We investigate the synthesis of a thallium scandate, TlScO3, under high-pressure (6-7.7 GPa) and high-temperature (1373-1773 K) conditions. At 6 GPa, a LiNbO3-type phase appears in a narrow temperature range and in mixtures with other phases. At 7.7 GPa and 1673 K, a new LiNbO3-type oxide is found with a composition of (Tl(1-x)Sc(x))ScO3 and x ≈ 0.26 as determined by structural analysis from X-ray powder diffraction data. It crystallizes in space group R3c (No. 161) with lattice parameters of a = 5.50283(7) Å and c = 14.4606(2) Å. It is stable at least up to 800 K at ambient pressure. The point-charge model gives an electric polarization of 60 μC/cm(2). First-principles calculations show that centrosymmetric ilmenite-type and polar LiNbO3-type structures of stoichiometric TlScO3 have almost the same lowest energy, and the next stable structure is a GdFeO3-type perovskite structure.

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Section: Introductionmentioning

confidence: 99%

LiNbO₃-Type Oxide (Tl_1–xSc_x)ScO₃: High-Pressure Synthesis, Crystal Structure, and Electronic Properties

Belik

Kumagai³

et al. 2016

Inorg. Chem.

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“…In addition, they are very interesting from a fundamental point of view since they present interesting physical properties which have motivated numerous investigations in the past two decades (Eicher et al, 1986;Wenger et al, 1991;dos Santos & Oliveira, 1992;Kremer & Greedan, 1998;Mello et al, 1999;Antonietti et al, 2001;Eibschü t et al, 1967;Drew et al, 1993;Heid et al, 1996;Beurlen et al, 2008). Much fundamental research on the physical properties has also been performed on synthetic AB 2 O 6 compounds (Felten, 1967;Esmaeilzadeh & Grins, 2002).…”

Section: Introductionmentioning

confidence: 99%

“…Studying the Mn-Ta-O ternary phase diagram, it was recently reported that the MnTa 2 O 6 compound can exhibit, in addition to a stable tantalite structure, modifications related to the tri-rutile, wolframite and wodginite structures (Esmaeilzadeh & Grins, 2002). A year later, this polymorphism was found to be even richer with the discovery of a new hightemperature modification of MnTa 2 O 6 (Tarakina et al, 2003).…”

Section: Introductionmentioning

confidence: 99%

A new approach for the determination of multiple cation locations and ordering, using the example of natural and heat-treated columbites

Kinast¹,

Isnard²,

Cunha³

et al. 2011

J Appl Cryst

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A new approach is proposed to determine unambiguously the location of four cations within the crystal structure of a natural AB 2 O 6 columbite-type compound and derivatives, when submitted to order-disorder transitions caused by heat treatments. This method is based on the successive use of electron microprobe analysis to determine the cation concentration, Mö ssbauer spectroscopy to identify the Fe occupation, and a crystal structure determination of the samples combining Rietveld refinements of both neutron and X-ray diffraction. This approach is tested successfully to investigate (Fe, Mn, Nb, Ta) natural minerals as well as oxides obtained by heat treatment of the initial AB 2 O 6 columbite-type compound.

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“…In the oxides, two Rh-containing trirutiles are predicted incorrectly, likely because there are only two Rh-containing oxides reported in the training data. Interestingly, both oxides falsely predicted to be trirutiles, MnTa 2 O 6 and MnSb 2 O 6 , have reported metastable trirutile phases. , …”

Section: Resultsmentioning

confidence: 99%

AB₂X₆ Compounds and the Stabilization of Trirutile Oxides

et al. 2021

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The properties of crystalline materials tend to be strongly correlated with their structures, and the prediction of crystal structure from only the composition is a coveted goal in the field of inorganic materials. However, even for the simplest compositions, such prediction relies on a complex network of interactions, including atomic or ionic radii, ionicity, electronegativity, position in the periodic table, and magnetism, to name only a few important parameters. We focus here on the AB 2 X 6 (AB 2 O 6 and AB 2 F 6 ) composition space with the specific goal of finding new oxide compounds in the trirutile family, which is known for unusual 1D antiferromagnetic behavior.Through machine learning methods, we develop an understanding of how geometric and bonding constraints determine the crystallization of compounds in the trirutile structure as opposed to other other ternary structures in this space. In combination with density functional theory (DFT) calculations, we predict 18 candidate, previously unreported trirutile oxides. We successfully prepare one of these and show it forms in the disordered rutile structure, under the preparation conditions adopted here.

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Meta-stable phases in the MnTaO system

Cited by 14 publications

References 13 publications

LiNbO₃-Type Oxide (Tl_1–xSc_x)ScO₃: High-Pressure Synthesis, Crystal Structure, and Electronic Properties

LiNbO₃-Type Oxide (Tl_1–xSc_x)ScO₃: High-Pressure Synthesis, Crystal Structure, and Electronic Properties

A new approach for the determination of multiple cation locations and ordering, using the example of natural and heat-treated columbites

AB₂X₆ Compounds and the Stabilization of Trirutile Oxides

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Meta-stable phases in the MnTaO system

Cited by 14 publications

References 13 publications

LiNbO3-Type Oxide (Tl1–xScx)ScO3: High-Pressure Synthesis, Crystal Structure, and Electronic Properties

LiNbO3-Type Oxide (Tl1–xScx)ScO3: High-Pressure Synthesis, Crystal Structure, and Electronic Properties

A new approach for the determination of multiple cation locations and ordering, using the example of natural and heat-treated columbites

AB2X6 Compounds and the Stabilization of Trirutile Oxides

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Product

Resources

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LiNbO₃-Type Oxide (Tl_1–xSc_x)ScO₃: High-Pressure Synthesis, Crystal Structure, and Electronic Properties

LiNbO₃-Type Oxide (Tl_1–xSc_x)ScO₃: High-Pressure Synthesis, Crystal Structure, and Electronic Properties

AB₂X₆ Compounds and the Stabilization of Trirutile Oxides