Crystal growth and structure refinement of monoclinic Li2TiO3

Kataoka, Kunimitsu; Takahashi, Yasuhiko; Kijima, Norihito; Nagai, Hiroki; Akimoto, Junji; Idemoto, Yasushi; Ohshima, Ken‐ichi

doi:10.1016/j.materresbull.2008.03.015

Cited by 161 publications

(136 citation statements)

References 15 publications

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“…The structure refinement by Kataoka et al 58 envisaged Li 2 TiO 3 as a distorted rocksalt structure with alternating Li and LiT 2 (111) planes described with the C2/c space group (see Fig. 1).…”

Section: Resultsmentioning

confidence: 99%

Extremely slow Li ion dynamics in monoclinic Li2TiO3—probing macroscopic jump diffusion via7Li NMR stimulated echoes

Ruprecht

Wilkening

Uecker

et al. 2012

Phys. Chem. Chem. Phys.

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A thorough understanding of ion dynamics in solids, which is a vital topic in modern materials and energy research, requires the investigation of diffusion properties on a preferably large dynamic range by complementary techniques. Here, a polycrystalline sample of Li 2 TiO 3 was used as a model substance to study Li motion by both 7 Li spin-alignment echo (SAE) nuclear magnetic resonance (NMR) and ac-conductivity measurements. Although the two methods do probe Li dynamics in quite different ways, good agreement was found so that the Li diffusion parameters, such as jump rates and the activation energy, could be precisely determined over a dynamic range of approximately eleven decades.

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Section: Resultsmentioning

confidence: 99%

Extremely slow Li ion dynamics in monoclinic Li2TiO3—probing macroscopic jump diffusion via7Li NMR stimulated echoes

Ruprecht

Wilkening

Uecker

et al. 2012

Phys. Chem. Chem. Phys.

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“…The atomic coordinates of anatase, [19] rutile, [40] the cubic Li 2 TiO 3 [1] and the monoclinic Li 2 TiO 3 [1] were fixed at the values from the literature. The isotropic thermal parameters (B iso ) were fixed to 1, a reasonable value higher than the room temperature data of Kataoka et al [12] Test refinements with both lower and higher B iso values showed negligible influence on the particle size and no influence on the observed trends.…”

Section: Setupmentioning

confidence: 98%

In‐situ Synchrotron X‐ray Diffraction Study of the Formation of Cubic Li₂TiO₃ Under Hydrothermal Conditions

et al. 2011

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Synchrotron powder X-ray diffraction (PXRD) has been used to study in-situ the hydrothermal intercalation of lithium ions in titania powder following the reaction TiO 2 + 2 LiOH Ǟ Li 2 TiO 3 + H 2 O. Syntheses were performed in a sapphire capillary at temperatures between 133 and 230°C. By sequential Rietveld refinement of the PXRD data, the particle growth of the metastable cubic α-Li 2 TiO 3 compound was determined as a function of the reaction time, as well as the transforma-

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“…Li 2 TiO 3 may be described as a distorted rocksalt structure (space group C2/c) with alternating Li, LiTi 2 and O planes [15][16][17] which are clearly visible in in Fig. 1.…”

Section: Introductionmentioning

confidence: 99%

Anisotropic charge screening and supercell size convergence of defect formation energies

2013

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One of the main sources of error associated with the calculation of defect formation energies using plane-wave Density Functional Theory (DFT) is finite size error resulting from the use of relatively small simulation cells and periodic boundary conditions. Most widely-used methods for correcting this error, such as that of Makov and Payne, assume that the dielectric response of the material is isotropic and can be described using a scalar dielectric constant ǫ. However, this is strictly only valid for cubic crystals, and cannot work in highly-anisotropic cases. Here we introduce a variation of the technique of extrapolation based on the Madelung potential, that allows the calculation of well converged dilute limit defect formation energies in non-cubic systems with highly anisotropic dielectric properties. As an example of the implementation of this technique we study a selection of defects in the ceramic oxide Li 2 TiO 3 which is currently being considered as a lithium battery material and a breeder material for fusion reactors.

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Crystal growth and structure refinement of monoclinic Li2TiO3

Cited by 161 publications

References 15 publications

Extremely slow Li ion dynamics in monoclinic Li2TiO3—probing macroscopic jump diffusion via7Li NMR stimulated echoes

Extremely slow Li ion dynamics in monoclinic Li2TiO3—probing macroscopic jump diffusion via7Li NMR stimulated echoes

In‐situ Synchrotron X‐ray Diffraction Study of the Formation of Cubic Li₂TiO₃ Under Hydrothermal Conditions

Anisotropic charge screening and supercell size convergence of defect formation energies

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Crystal growth and structure refinement of monoclinic Li2TiO3

Cited by 161 publications

References 15 publications

Extremely slow Li ion dynamics in monoclinic Li2TiO3—probing macroscopic jump diffusion via7Li NMR stimulated echoes

Extremely slow Li ion dynamics in monoclinic Li2TiO3—probing macroscopic jump diffusion via7Li NMR stimulated echoes

In‐situ Synchrotron X‐ray Diffraction Study of the Formation of Cubic Li2TiO3 Under Hydrothermal Conditions

Anisotropic charge screening and supercell size convergence of defect formation energies

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Resources

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In‐situ Synchrotron X‐ray Diffraction Study of the Formation of Cubic Li₂TiO₃ Under Hydrothermal Conditions