High-pressure stability relations, crystal structures, and physical properties of perovskite and post-perovskite of NaNiF3

Shirako, Yuichi; Shi, Youguo; Aimi, Akihisa; Mori, Daisuke; Kojitani, Hiroshi; Yamaura, Kazunari; Inaguma, Yoshiyuki; Akaogi, Masaki

doi:10.1016/j.jssc.2012.03.004

Cited by 44 publications

(55 citation statements)

References 39 publications

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“…The XRD pattern of NaYF 4 ( Figure 2a) has an additional reflection at 2θ = 59°, which corresponds to a small NaF impurity, (supporting information, Figure S2d), 62 whereas that of NaLuF 4 indicates that this sample contains some α-NaLuF 4 ( Figure S2b 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 15 commonly observed in the pXRD patterns of NC samples. Environments in the center of a NC are representative of the bulk sample; however, closer to the particle surface there is a distribution of environments.…”

Section: Resultsmentioning

confidence: 99%

Local Structure of Rare-Earth Fluorides in Bulk and Core/Shell Nanocrystalline Materials

et al. 2015

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NaREF 4 (rare-earth, RE = Y, Lu) nanocrystals (NCs) containing Ln 3+ -dopants are of great interest due to their unique ability to down-shift, downconvert and upconvert light. While the luminescent properties and microscale structures of such NCs are well understood, relatively little is known about their molecular-level structures, the nature of the NC cores and shells, and the interactions of the stabilizing ligands at the NC surface. To address these issues, we present a comprehensive characterization of bulk β-NaYF 4 , one of the most commonly used hosts for Ln 3+ -dopants in luminescent NCs. Using a combination of powder X-ray diffraction (pXRD) and multinuclear ( 89 Y, 23 Na, 19 F) solid-state nuclear magnetic resonance (SSNMR) spectroscopy, we provide conclusive evidence that this compound crystallizes in a hexagonal ܲ6 ଷ /݉ structure, resolving a longstanding debate. The structure of this bulk form is related to the structure of NaYF 4 /NaLuF 4 core/shell NCs. From the similarities between the 19 F and 23 Na SSNMR spectra of the bulk and NC materials, it is concluded that the NCs have the same β-NaYF 4 and β-NaLuF 4 phases as the bulk compounds. A series of cross polarization NMR experiments confirm the presence of oleates on the surface of the particle via their proximity to surface Na + sites.

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Section: Resultsmentioning

confidence: 99%

Local Structure of Rare-Earth Fluorides in Bulk and Core/Shell Nanocrystalline Materials

et al. 2015

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“…We would like to note that the molar volume difference between perovskite and PPv phases for a number of compounds (namely, NaNiF 3 , NaZnF 3 , MgSiO 3 , MgGeO 3 , MnGeO 3 , CaSnO 3 , CaRuO 3 , CaRhO 3 and CaIrO 3 ) is just about 1.5%. [42] …”

Section: Phase Transformation Of M-fe 2 O 3 Into Ppv-fe 2 O 3 Upon Lamentioning

confidence: 99%

Novel high pressure monoclinic Fe₂O₃ polymorph revealed by single-crystal synchrotron X-ray diffraction studies

Bykova

Bykov

Prakapenka

et al. 2013

High Pressure Research

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A novel high pressure polymorph of iron sesquioxide, m-Fe 2 O 3 , has been identified by means of singlecrystal synchrotron X-ray diffraction (XRD). Upon compression of a single crystal of hematite, α-Fe 2 O 3 , in a diamond anvil cell, the transition occurs at pressure of about 54 GPa and results in ∼10% volume reduction. The crystal structure of the new phase was solved by the direct method (monoclinic space group P2 1 /n, a = 4.588(3), b = 4.945(2), c = 6.679(7) Å and β = 91.31(9) • ) and refined to R 1 ∼11%. It belongs to the cryolite double-perovskite structure type and consists of corner-linked FeO 6 octahedra and FeO 6 trigonal prisms filling the free space between the octahedra. Upon compression up to ∼71 GPa at ambient temperature no further phase transitions were observed. Laser heating to ∼ 2100 ± 100 K promotes a transition to the Cmcm CaIrO 3 -type (post-perovskite (PPv)) phase. The PPv-Fe 2 O 3 crystal structure was refined by means of single-crystal XRD at ∼65 GPa. On decompression the PPv-Fe 2 O 3 phase fully transforms back to hematite at pressures between ∼25 and 15 GPa.

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“…For example, in perovskites, ferroelectricity can be suppressed or induced by pressure and strain (), although new and interesting phases can be synthesized such as the post‐perovskite (pPv) phase (). In the case of the pPv phase, which can be found under high pressure in some

{ABX}_{3}

compounds, several interesting properties have been reported such as one‐ (1D) and two‐dimensional (2D) magnetism , which have been related to the layered‐like structure of the pPv phase or a Mott insulator state (). The interest in the magnetic ordering in pPvs is mostly found through experimental studies such as the magnetic field induced antiferromagnetic (AFM) to ferromagnetic (FM) transition in NaNiF

_{3}

() and the 1D and 2D magnetic ordering with a clear noncollinear magnetic contribution in some of these compounds .…”

Section: Introductionmentioning

confidence: 99%

“…In the case of the pPv phase, which can be found under high pressure in some

{ABX}_{3}

_{3}

() and the 1D and 2D magnetic ordering with a clear noncollinear magnetic contribution in some of these compounds . The magnetic ordering in pPv compounds is induced by a magnetically active B ‐site cation where the CaIrO

_{3}

crystal is one of the most studied systems () because it presents a quasi‐1D AFM ordering similar to CaRuO

_{3}

().…”

Section: Introductionmentioning

confidence: 99%

Noncollinear magnetism in post‐perovskites from first principles: Comparison between CaRhO₃ and NaNiF₃

Garcia-Castro

Romero

Bousquet

2015

Physica Status Solidi (b)

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Based on first‐principles calculations, we study the noncollinear magnetism in the post‐perovskites (pPv) phase of NaNiF3 and CaRhO3 crystals. We find that the magnetic canting is one of the most promising properties of pPv systems, which is allowed by symmetry in all the pPv crystals ABX3 with a magnetically active B‐site. In the pPv phase of NaNiF3, which has a Cz antiferromagnetic ground state with a Fy ferromagnetic canting, we obtain a magnetic canting amplitude of about 0.1 μBatom−1, which is much larger than in the one obtained in CaRhO3 (canting amplitude of 0.04 μB). We also computed the exchange constants (Jij), the single‐ion anisotropy (SIA) parameters and the anti‐symmetric magnetic coupling described by the Dzyaloshinsky–Moriya (DM) interaction in order to scrutinize the origin of the magnetic canting. We find that the canting in NaNiF3 is mainly due to the DM interaction, while in CaRhO3, both DM and SIA contribute to the magnetic canting. Our calculations thus confirm the noncollinear magnetic ground‐state solution experimentally observed in both compounds and the calculated magnetic exchange interactions also confirm the quasi‐2D magnetic behavior reported in pPv.

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High-pressure stability relations, crystal structures, and physical properties of perovskite and post-perovskite of NaNiF3

Cited by 44 publications

References 39 publications

Local Structure of Rare-Earth Fluorides in Bulk and Core/Shell Nanocrystalline Materials

Local Structure of Rare-Earth Fluorides in Bulk and Core/Shell Nanocrystalline Materials

Novel high pressure monoclinic Fe₂O₃ polymorph revealed by single-crystal synchrotron X-ray diffraction studies

Noncollinear magnetism in post‐perovskites from first principles: Comparison between CaRhO₃ and NaNiF₃

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High-pressure stability relations, crystal structures, and physical properties of perovskite and post-perovskite of NaNiF3

Cited by 44 publications

References 39 publications

Local Structure of Rare-Earth Fluorides in Bulk and Core/Shell Nanocrystalline Materials

Local Structure of Rare-Earth Fluorides in Bulk and Core/Shell Nanocrystalline Materials

Novel high pressure monoclinic Fe2O3 polymorph revealed by single-crystal synchrotron X-ray diffraction studies

Noncollinear magnetism in post‐perovskites from first principles: Comparison between CaRhO3 and NaNiF3

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Novel high pressure monoclinic Fe₂O₃ polymorph revealed by single-crystal synchrotron X-ray diffraction studies

Noncollinear magnetism in post‐perovskites from first principles: Comparison between CaRhO₃ and NaNiF₃