Narrowing of the Co-3d band related to the order–disorder phase transition in LiCoO2

Kushida, K.; Kuriyama, K.

doi:10.1016/s0038-1098(02)00325-3

Cited by 41 publications

(32 citation statements)

References 13 publications

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“…For Li3a, the band structure has an indirect band gap of 1.126 eV and Li3b also have an indirect band gap but the value is 0.804 eV. The experimental value of LiCoO 2 band gap varies from 1.7 eV -2.7 eV [11][12][13] and from our calculations, Li3a band structure exhibit a band gap much nearer to the experimental value. Thus the Li3a structure experimental results support a more stable LiCoO 2 layered structure.…”

Section: Resultssupporting

confidence: 47%

Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method

Mustaffa

Kamarulzaman

Taib

et al. 2017

AIP Conference Proceedings

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Section: Resultssupporting

confidence: 47%

Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method

Mustaffa

Kamarulzaman

Taib

et al. 2017

AIP Conference Proceedings

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“…The main difficulty in the interpretation of diffraction data is associated with a similarity of X-ray and neutron diffraction patterns of the high-and low-temperature modifications of the LiCoO 2 compound. When oxygen atoms form an ideal cubic close packing, the X-ray and neutron diffraction patterns for both modifications are virtually undistinguishable [3]. Actually, both structures have the same oxygen frameworks formed by the cubic closest packing of oxygen atoms.…”

Section: R3mmentioning

confidence: 98%

“…In both structures, lithium and cobalt atoms occupy octahedral sites and form LiO 6 and CoO 6 clusters. In the rhombohedral high-temperature modification of the LiCoO 2 compound, layers of Li and Co atoms, which are located on opposite sides of oxygen layers, alternate with each other [3]. In the ordered phase, Li and Co atoms form lithium and cobalt layers, respectively.…”

Section: R3mmentioning

confidence: 99%

“…In the ordered phase, Li and Co atoms form lithium and cobalt layers, respectively. In the low-temperature modification, 25% of the Li and Co atoms are characterized by a disordered arrangement and form Co-rich (Li 0.25 Co 0.75 ) and Li-rich (Li 0.75 Co 0.25 ) layers [3].…”

Section: R3mmentioning

confidence: 99%

“…In this crystal family, the LiCoO 2 compound used as a cathode material in chemical current sources is of special interest [1][2][3]. The LiCoO 2 compound undergoes several structural transformations, which despite numerous investigations [4][5][6][7][8][9][10][11][12][13][14] cannot be interpreted within a unified approach.…”

Section: Introductionmentioning

confidence: 99%

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Phase transitions and structural mechanisms of the formation of LiCoO2 polymorphic modifications

et al. 2007

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* INTRODUCTIONComplex cobalt oxides M CoO 2 containing alkali elements possess unusual physical properties (superconductivity, semiconductor-metal phase transitions, thermoelectricity). In this crystal family, the LiCoO 2 compound used as a cathode material in chemical current sources is of special interest [1-3]. The LiCoO 2 compound undergoes several structural transformations, which despite numerous investigations [4][5][6][7][8][9][10][11][12][13][14] cannot be interpreted within a unified approach. The complexity of the problem lies in the fact that the composition and structure of the phases formed change depending on the conditions and technique of synthesis and regimes of the electrochemical operation.According to the data available in the literature, there are three modifications of the lithium cobaltite: the low-temperature modification, which is formed at a temperature of 400 ° C and has a spinel-like structure (the space group Fd 3 m ); the high-temperature modification, which is formed at a temperature of 800 ° C and has a layered structure of the α -NaFeO 2 type (the space group ); and the unstable phase with a sodium chloride structure. It is interesting that the symmetry (cubic) of the low-temperature modification is higher than the symmetry (rhombohedral) of the high-temperature modification. Note that the opposite situation is observed for the majority of crystals for which a more symmetric modification occurs at higher temperatures. R3mThe low-temperature modification does not play a significant role in lithium current sources and is formed upon intercalation and deintercalation of lithium. The electrochemical activity of the high-temperature modification of the LiCoO 2 compound is considerably higher than that of the low-temperature modification. The electrochemical activity of cathode materials depends substantially on the method and conditions of synthesis and structural features of phases, primarily, on the system of channels providing the diffusion of lithium ions in the cathode material.Despite numerous physicochemical investigations, a large number of questions regarding the structure of the LiCoO 2 modifications remain open. As follows from the neutron diffraction data, the structure of the low-temperature modification of the LiCoO 2 compound is intermediate between the structures of the layered phase LiCoO 2 and lithium spinel Li 2 [Co 2 ]O 4 [1,2]. According to the X-ray diffraction and electron microscopic data, both modifications (the spinel-like and layered forms) are contained in the low-temperature modification of the LiCoO 2 compound, but the content of the spinel-like form is higher. The cation distribution in the LiCoO 2 low-temperature modification can be represented by the formula, and the structure of this modification is intermediate between perfect layered ( x = 1) and spinellike ( x = 0) structures. In the more recent work, ShaoHorn et al. [2] noted that the layered structure is more stable and the spinel-like modification transforms slowly into the layered modification:...

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Influence of Conversion Material Morphology on Electrochemistry Studied with Operando X‐Ray Tomography and Diffraction

et al. 2015

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Narrowing of the Co-3d band related to the order–disorder phase transition in LiCoO2

Cited by 41 publications

References 13 publications

Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method

Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method

Phase transitions and structural mechanisms of the formation of LiCoO2 polymorphic modifications

Influence of Conversion Material Morphology on Electrochemistry Studied with Operando X‐Ray Tomography and Diffraction

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