Pressure-induced structural phase transition and equation of state of LiTaO<sub>3</sub>

Xiang, Shikai; Liu, Lei; Zhao, Jianzhou; Zhou, Xianming; Jing, Qiuming; Zhang, Yi; Liu, Shenggang; Wang, Zhigang; Bi, Yan; Xu, Ji An; Geng, Hua-Yun; Dai, Chenwei; Cai, Ling-Cang; Wu, Qiang; Liu, Jing; Wang, Chen-Ju; Zhang, Xiu-Lu

doi:10.1088/0953-8984/25/21/215401

Cited by 5 publications

(7 citation statements)

References 21 publications

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“…LiTaO 3 has a trigonal structure that belongs to the R 3 c space group, whereas NCM811 has a hexagonal unit cell belonging to the R 3 ̅m space group . The unit cell of LiTaO 3 is composed of face-shared LiO 6 and TaO 6 octahedra, with each Li and Ta atom bonded to six oxygen atoms . In contrast, in the NCM811 unit cell, different numbers of Ni (20), Co (2), and Mn (2) atoms occupy TM sites surrounded by oxygen atoms, resulting in a Ni mole fraction of 0.833.…”

Section: Resultsmentioning

confidence: 99%

“…38 The unit cell of LiTaO 3 is composed of face-shared LiO 6 and TaO 6 octahedra, with each Li and Ta atom bonded to six oxygen atoms. 39 In contrast, in the NCM811 unit cell, different numbers of Ni (20), Co (2), and Mn (2) atoms occupy TM sites surrounded by oxygen atoms, resulting in a Ni mole fraction of 0.833. After full relaxations of the unit cells, (012) and (1̅ 10) surfaces of LiTaO 3 and NCM811, respectively, were cleaved (Figure 3a,b, respectively).…”

Section: ■ Experimental Detailsmentioning

confidence: 99%

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Surface Stabilization of Ni-Rich Layered Cathode Materials via Surface Engineering with LiTaO₃ for Lithium-Ion Batteries

Lee

Hoang

Byeon

et al. 2022

ACS Appl. Mater. Interfaces

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Recently, Ni-rich layered cathode materials have become the most common material used for lithium-ion batteries. From a structural viewpoint, it is crucial to stabilize the surface structures of such materials, as they are prone to undesirable side reactions and particle cracking in which intergranular microcracks form at the particle surfaces and then propagate inside. As a simplified engineering technique for obtaining Ni-rich cathode materials with high reversibility and long-term cycling stability, we propose a facile surface coating of piezoelectric LiTaO3 onto a Ni-rich cathode material to enhance the charge transfer reaction and surface structural integrity. Based on theoretical and experimental investigation, we demonstrate that this surface protection approach is effective at enhancing the reversibility and mechanical strength of Ni-rich cathode materials, leading to a stable cycle performance at up to 150 cycles, even at 60 °C. Furthermore, the piezoelectric characteristics of the surface LiTaO3 can enhance the rate capability of Ni-rich cathode materials at current densities of up to 2.0C. The results of this study provide a practical insight on the development of Ni-rich cathode materials for practical use in electric vehicle applications.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Experimental Detailsmentioning

confidence: 99%

Surface Stabilization of Ni-Rich Layered Cathode Materials via Surface Engineering with LiTaO₃ for Lithium-Ion Batteries

Lee

Hoang

Byeon

et al. 2022

ACS Appl. Mater. Interfaces

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“…The phase was found to be the orthorhombic perovskite structure (Pnma). 16 For comparison, in Fig. 5, we show x-ray diffraction patterns at selected pressures for both LT and LMT.…”

Section: Rhombohedral Litaomentioning

confidence: 99%

“…Xiang et al 16 reported K o ¼ 116 GPa and K o 0 ¼ 6.6 for LT based on a Birch-Murnaghan equation of state fit. The slightly larger K o reported by Xiang et al 16 may be associated with the stiffer pressure transmitting medium (silicon oil) used in those experiments.…”

Section: E Thermal Factorsmentioning

confidence: 99%

“…15 High-pressure behavior of LiTaO 3 has also been investigated by x-ray diffraction and Raman scattering. 13,16 In order to gain further insight into these materials, we examine the effect of pressure on the structure of LiTaO 3 (LT) and (Li,Mg)TaO 3 (LMT) from ferroelectric rhombohedral phase (R3c, Z ¼ 6) to the paraelectric orthorhombic perovskite phase (Pnma, Z ¼ 4). In order to further understand the driving force of the transition, dynamical atomic thermal vibration is examined on compression and decompression.…”

Section: Introductionmentioning

confidence: 99%

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Pressure-induced ferroelectric to paraelectric transition in LiTaO3 and (Li,Mg)TaO3

Yamanaka

Nakamoto

Takei

et al. 2016

Journal of Applied Physics

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X-ray powder diffraction and Raman scattering of LiTaO 3 (LT) and (Li,Mg)TaO 3 (LMT) have been measured under pressure up to 46 GPa. Above 30 GPa, the ferroelectric rhombohedral phase (R3c, Z ¼ 6) of LiTaO 3 transforms to a paraelectric orthorhombic phase (Pnma with Z ¼ 4) with a large hysteresis. Rietveld profile fitting analysis shows that the Li-O bond is compressed and approaches that of Ta-O with pressure. The cation distribution analysis of the orthorhombic perovskite structure shows that Li and Ta are located in the octahedral 8-fold coordination sites. Difference Fourier jF obs (hkl)j-jF cal (hkl)j maps of LiTaO 3 and (Li,Mg)TaO 3 indicate polarization in the c axis direction and a more distinct electron density distribution around the Ta position for (Li,Mg)TaO 3 compared to LiTaO 3. The observed effective charges indicate that for (Li,Mg)TaO 3 without vacancies Ta 5þ becomes less ionized as a function of Mg substitution. Considering both site occupancy and effective charge analysis, Ta 5þ is reduced to Ta 4.13þ. Mg 2þ and O 2change to Mg 1.643þ and O 1.732-, respectively. The space-and time-averaged structures of the dynamical vibration of atoms can be elucidated from the electron density analysis by difference Fourier and temperature factors T(hkl) in the structure refinement. The refinement of the temperature factor is consistent with the cation distribution assuming full stoichiometry. The residual electron density induced from the excess electron in (Li,Mg)TaO 3 indicates more electrons around the Ta site, as confirmed by the effective charge analysis. Raman spectra of LiTaO 3 and (Li,Mg)TaO 3 show notable changes over the measured pressure range. Raman peaks centered at 250 cm À1 and 350 cm À1 at ambient pressure merge above 8 GPa, which we associate with the diminishing of difference in distances between Li-O and Ta-O bonds with pressure in both materials. Raman spectra show significant changes at 28 GPa and 33 GPa for LT and LMT, respectively, due to the structural transition from R3c to Pnma consistent with the x-ray diffraction results. V

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Influence of LiTaO₃(0001) and KTaO₃(001) Perovskites Structures on the Molecular Adsorption of Styrene and Styrene oxide: A Theoretical Insight by Periodic DFT Calculations

et al. 2022

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In this research, the adsorption of styrene and styrene oxide, both biomass derivatives, on KTaO 3 (001) and LiTaO 3 (0001) perovskite-like structures was studied from a theoretical point of view. The study was carried out using density functional theory (DFT) calculations. The adsorption phenomenon was deeply studied by calculating the adsorption energies (E ads ), adsorbate-surface distances (Å) and evaluating the differences of charge density and charge transfer (ΔCT). For complexes adsorbed on KTaO 3 (TaO 2 , KO and K(OH) 2 exposed layers), the highest E ads was found for styrene oxide, attributed to the oxygen reactivity of the epoxy group describing a strong interaction with the surface. However, when evaluating a K(O) 2 model, a more favorable interaction of styrene with the surface is observed, resulting in a high E ads of À 9.9 eV and a ΔCT of 3.1e. For LiTaO 3 , more favorable interactions are found for both adsorbates compared to KTaO 3 , evidenced by the higher adsorption energies and charge density differences, particularly for the styrene complex adsorbed on TaO 2 exposed layer (E ads : À 10.2 eV). For the LiO termination, the surface exposed oxygens are fundamental for the adsorption of styrene and styrene oxide, leading to a considerable structural distortion. The obtained results thus provide understanding of the structural features, surface reactivity and adsorption sites of LiTaO 3 and KTaO 3 perovskite in the context of a heterogeneous catalytic process, such as the oxidation of styrene.

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Pressure-induced structural phase transition and equation of state of LiTaO₃

Cited by 5 publications

References 21 publications

Surface Stabilization of Ni-Rich Layered Cathode Materials via Surface Engineering with LiTaO₃ for Lithium-Ion Batteries

Surface Stabilization of Ni-Rich Layered Cathode Materials via Surface Engineering with LiTaO₃ for Lithium-Ion Batteries

Pressure-induced ferroelectric to paraelectric transition in LiTaO3 and (Li,Mg)TaO3

Influence of LiTaO₃(0001) and KTaO₃(001) Perovskites Structures on the Molecular Adsorption of Styrene and Styrene oxide: A Theoretical Insight by Periodic DFT Calculations

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Pressure-induced structural phase transition and equation of state of LiTaO3

Cited by 5 publications

References 21 publications

Surface Stabilization of Ni-Rich Layered Cathode Materials via Surface Engineering with LiTaO3 for Lithium-Ion Batteries

Surface Stabilization of Ni-Rich Layered Cathode Materials via Surface Engineering with LiTaO3 for Lithium-Ion Batteries

Pressure-induced ferroelectric to paraelectric transition in LiTaO3 and (Li,Mg)TaO3

Influence of LiTaO3(0001) and KTaO3(001) Perovskites Structures on the Molecular Adsorption of Styrene and Styrene oxide: A Theoretical Insight by Periodic DFT Calculations

Contact Info

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Pressure-induced structural phase transition and equation of state of LiTaO₃

Surface Stabilization of Ni-Rich Layered Cathode Materials via Surface Engineering with LiTaO₃ for Lithium-Ion Batteries

Surface Stabilization of Ni-Rich Layered Cathode Materials via Surface Engineering with LiTaO₃ for Lithium-Ion Batteries

Influence of LiTaO₃(0001) and KTaO₃(001) Perovskites Structures on the Molecular Adsorption of Styrene and Styrene oxide: A Theoretical Insight by Periodic DFT Calculations