Reinvestigation of β-Li<sub>3</sub>TaO<sub>4</sub>

Boulay, Douglas du; Sakaguchi, Akito; Suda, K.; Ishizawa, Nobuo

doi:10.1107/s1600536803009061

Cited by 14 publications

(10 citation statements)

References 6 publications

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“…In Ba 4 LiTa 3 O 12 , Li is coordinated to six O atoms (three at 1.957 Å, and the other three at 2.190 Å) with a distorted octahedral geometry . The cation-ordered, distorted rock-salt Li 3 TaO 4 has three different Li sites, each of which is distorted octahedral with mean Li–O distances of 2.145 Å, 2.156 Å, and 2.186 Å . Finally, in LiTaO 3 , Li occupies the A-site of a severely distorted perovskite, where the Li–O distances are 2.038 Å (× 3) and 2.305 Å (× 3) .…”

Section: Results and Discussionmentioning

confidence: 99%

Intercalation Route to Complex Perovskites AM_0.2Ta_0.8O_2.8N_0.2 (A = Sr, Ba; M = Li, Na): Neutron Diffraction and Nuclear Magnetic Resonance Study

Kim

Paik

Avdeev

2014

Crystal Growth & Design

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Oxynitride-type complex perovskites, AM0.2Ta0.8O2.8N0.2 (A = Sr, Ba; M = Li, Na), were synthesized by the ammonolytic heating of a layered perovskite, A5Ta4O15, with 0.5M2CO3. A Rietveld refinement of the synchrotron X-ray and neutron powder diffraction patterns confirmed the complete structural transformation from a hexagonal layered-perovskite to a three-dimensional perovskite type, as well as the stabilization of alkali cations on the octahedral sites rather than on the dodecahedral sites in the latter. In all four compounds, M+ and Ta5+ were disordered completely despite a charge difference as much as 4. The crystal symmetry of the average structure depended on the size of the dodecahedral cation: simple cubic for BaM0.2Ta0.8O2.8N0.2 and body-centered tetragonal for SrM0.2Ta0.8O2.8N0.2. This trend coincides with the symmetry transition from BaTaO2N (Pm3̅m) to SrTaO2N (I4/mcm). In both SrM0.2Ta0.8O2.8N0.2, nitrogen atoms preferentially occupied the c-axial 4a site of the tetragonal cell. Solid state magic angle spinning nuclear magnetic resonance spectroscopy showed that SrNa0.2Ta0.8O2.8N0.2 and BaNa0.2Ta0.8O2.8N0.2 exhibited marked downfield shifts of 23Na, manifesting an octahedral coordination. On the other hand, the 7Li NMR of SrLi0.2Ta0.8O2.8N0.2 and BaLi0.2Ta0.8O2.8N0.2 indicated a highly symmetrical coordination environment of Li.

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Section: Results and Discussionmentioning

confidence: 99%

Intercalation Route to Complex Perovskites AM_0.2Ta_0.8O_2.8N_0.2 (A = Sr, Ba; M = Li, Na): Neutron Diffraction and Nuclear Magnetic Resonance Study

Kim

Paik

Avdeev

2014

Crystal Growth & Design

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“…The ordered C2/c Li 3 TaO 4 shows zigzag chains formed by the edge-sharing TaO 6 octahedra surrounded by Li ions (lower panel of Figure 2). Li 3 TaO 4 contains eight independent crystallographic sites (three Li, one Ta, and four O) in the unit cell, 40,41 which denotes the substantial difference in terms of local arrangements compared to R3c LiNbO 3 , LiTaO 3 , and I43m Li 3 NbO 4 displaying a unique Li site. 24,33,42 In Figure 3a, an exceeding (decreasing) Li 2 O content into LiNbO 3 leads to the formation of a secondary phase, Li 3 NbO 4 (LiNb 3 O 8 ), that coexists with LiNbO 3 over a large range of composition.…”

Section: Crystal Structures Of Limo 3 and LI 3 Momentioning

confidence: 99%

On the Active Components in Crystalline Li–Nb–O and Li–Ta–O Coatings from First Principles

Chen

Deng

et al. 2023

Chem. Mater.

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Layered-oxide LiNi x Mn y Co1–x–y O2 (NMC) positive electrodes with high nickel content deliver high voltages and energy densities. However, a high nickel content, e.g., x = 0.8 (NMC811), can lead to high surface reactivity, which can trigger thermal runaway and gas generation. While claimed safer, all-solid-state batteries still suffer from high interfacial resistance. Here, we investigate niobate and tantalate coating materials, which can mitigate the interfacial reactivities in Li-ion and all-solid-state batteries. First-principles calculations reveal the multiphasic nature of Li–Nb–O and Li–Ta–O coatings, containing mixtures of LiNbO3 and Li3NbO4 or of LiTaO3 and Li3TaO4. The concurrence of several phases in Li–Nb–O or Li–Ta–O modulates the type of stable native defects in these coatings. Li–Nb–O and Li–Ta–O coating materials can favorably form lithium vacancies VacLi ′ and antisite defects NbLi •••• (TaLi ••••) combined into charge-neutral defect complexes. Even in defective crystalline LiNbO3 (or LiTaO3), we reveal poor Li-ion conduction properties. In contrast, Li3NbO4 and Li3TaO4 that are introduced by high-temperature calcinations can provide adequate Li-ion transport in these coatings. Our in-depth investigation of the structure–property relationships in the important Li–Nb–O and Li–Ta–O coating materials helps to develop more suitable calcination protocols to maximize the functional properties of these niobates and tantalates.

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“…50 The cation-ordered rock-salt Li 3 TaO 4 has three different Li sites, each of which is a distorted octahedron with mean Li-O distances of 2.145 Å, 2.156 Å and 2.186 Å, respectively. 51 The oxynitrides Li01N-Li03N have Li atoms on the perovskite B-site with Li-O/N distances of 2.017-2.022 Å. Considering the anion vacancy in these oxynitrides, the effective coordination numbers of Li were approximated to be 5.6, 5.2 and 4.8 in Li01N, Li02N and Li03N, respectively.…”

Section: LI Mas Nmrmentioning

confidence: 99%

“…In LiTaO 3 , Li occupies the A-site of distorted perovskite with the nearest Li-O distances of 2.038 Å (×3) and 2.305 Å (×3) 50. The cation-ordered rock-salt Li 3 TaO 4 has three different Li sites, each of which is a distorted octahedron with mean Li-O distances of 2.145 Å, 2.156 Å and 2.186 Å, respectively 51. The oxynitrides Li01N-Li03N have Li atoms on the perovskite B-site with Li-O/N distances of 2.017-2.022 Å.…”

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confidence: 99%

Transformation of a layered perovskite to a defect perovskite via cooperative Li-insertion and O/N substitution

Kim

Park³

et al. 2014

Dalton Trans.

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Defect perovskite oxynitrides containing lithium on the octahedral sites, i.e., Sr(1-x)(Li(x)Ta(1-x))(O(3.5-3x-3y)N(2y)), were produced by the ammonolytic heating of a layered perovskite, Sr2Ta2O7, with Li2CO3. The above phase evolution involved the thermal diffusion of Li(+) into the Sr2Ta2O7 lattice and concurrent 3O(2-) → 2N(3-) substitution. The concentrations of Li, N, and anion vacancies in the product oxynitride could be controlled by adjusting the Li2CO3 to Sr2Ta2O7 ratio in the reactant mixture. This study identified three different compositions, Sr(0.92)Li(0.08)Ta(0.92)O(1.91)N(0.89), Sr(0.83)Li(0.17)Ta(0.83)O(1.88)N(0.74) and Sr(0.73)Li(0.27)Ta(0.73)O(1.82)N(0.58), where an increase in the Li composition accompanied decreases in the a- and c-parameters of the tetragonal cell, along with an increase in the band gap. Neutron diffraction and solid state (7)Li nuclear magnetic resonance spectroscopy of Sr(1-x)(Li(x)Ta(1-x))(O(3.5-3x-3y)N(2y)) showed that Li occupied the octahedral site, and these oxynitrides exhibited enhanced bond covalency compared to similar oxides.

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Reinvestigation of β-Li₃TaO₄

Abstract: Key indicatorsSingle-crystal X-ray study T = 293 K Mean '(Li±O) = 0.003 A Ê R factor = 0.033 wR factor = 0.026 Data-to-parameter ratio = 32.7For details of how these key indicators were automatically derived from the article, see

Cited by 14 publications

References 6 publications

Intercalation Route to Complex Perovskites AM_0.2Ta_0.8O_2.8N_0.2 (A = Sr, Ba; M = Li, Na): Neutron Diffraction and Nuclear Magnetic Resonance Study

Intercalation Route to Complex Perovskites AM_0.2Ta_0.8O_2.8N_0.2 (A = Sr, Ba; M = Li, Na): Neutron Diffraction and Nuclear Magnetic Resonance Study

On the Active Components in Crystalline Li–Nb–O and Li–Ta–O Coatings from First Principles

Transformation of a layered perovskite to a defect perovskite via cooperative Li-insertion and O/N substitution

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Reinvestigation of β-Li3TaO4

Abstract: Key indicatorsSingle-crystal X-ray study T = 293 K Mean '(Li±O) = 0.003 A Ê R factor = 0.033 wR factor = 0.026 Data-to-parameter ratio = 32.7For details of how these key indicators were automatically derived from the article, see

Cited by 14 publications

References 6 publications

Intercalation Route to Complex Perovskites AM0.2Ta0.8O2.8N0.2 (A = Sr, Ba; M = Li, Na): Neutron Diffraction and Nuclear Magnetic Resonance Study

Intercalation Route to Complex Perovskites AM0.2Ta0.8O2.8N0.2 (A = Sr, Ba; M = Li, Na): Neutron Diffraction and Nuclear Magnetic Resonance Study

On the Active Components in Crystalline Li–Nb–O and Li–Ta–O Coatings from First Principles

Transformation of a layered perovskite to a defect perovskite via cooperative Li-insertion and O/N substitution

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Reinvestigation of β-Li₃TaO₄

Intercalation Route to Complex Perovskites AM_0.2Ta_0.8O_2.8N_0.2 (A = Sr, Ba; M = Li, Na): Neutron Diffraction and Nuclear Magnetic Resonance Study

Intercalation Route to Complex Perovskites AM_0.2Ta_0.8O_2.8N_0.2 (A = Sr, Ba; M = Li, Na): Neutron Diffraction and Nuclear Magnetic Resonance Study