Suppression of Jahn–Teller distortion of spinel LiMn2O4 cathode

Li, Xifei; Xu, Youlong; Wang, Chunlei

doi:10.1016/j.jallcom.2008.12.081

Cited by 156 publications

(99 citation statements)

References 31 publications

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“…Finding and quantitatively assessing primary building blocks of zeolite materials (SiO 4 tetrahedra) can be used to predict the feasibility of synthesizing a (hypothetical) material (Li et al, 2013;Mazur et al, 2015) and to rate their likelihood for industrial deployment-for example, as a catalyst- . Design rules for novel battery materials are frequently developed employing information about the coordination pattern of the migrating ion (Rong et al, 2015) and the host structure (Li et al, 2009;Wang et al, 2015). Models based on structural fragments can be used to assess influencing factors to the superconductivity critical temperature (Isayev et al, 2015).…”

Section: Introductionmentioning

confidence: 99%

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

et al. 2017

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Structure-property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors, as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells) of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal close packedlike environments. Here, we showcase the usefulness of local order parameters to identify these basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP) database (61,422 compounds) for elementspecific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT) facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO 2 -spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.

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Section: Introductionmentioning

confidence: 99%

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

et al. 2017

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“…Figure 1 showed the XRD patterns of LiZn x Mg y Mn 2-x-y O 4 (x = y = 0, 0.02, 0.04) samples. It was seen that the cubic spinel lattice had Fd3m space group wherein lithium occupied the 8a tetrahedral sites, and manganese ions occupied the 16d sites perfectly matched with the joint committee on powder diffraction stranded card no 35-1782 [21]. The lattice constant a and unit cell volume were calculated by the Unit-cell software (1995) using the XRD data and listed in Table 1 [22].…”

Section: Preparation and Experimental Techniquesmentioning

confidence: 88%

Synthesis and Structural Studies of LiMn2-x-yZnxMgyO4 (x = y = 0.0, 0.02, 0.04) Spinel As Cathode Materials For Lithium-Ion Batteries

Murali¹,

Margarette²,

Babu³

et al. 2017

IJHIT

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“…However, the pure LiMn 2 O 4 with spinel structure experience has a big capacity fading during cycling especially at high temperature (T>55 o C). The capacity fading mechanism of these cathodes is very complex and depends on many factors including structural transition due to Jahn-Teller distortion, dissolution in the electrolyte, and oxidation of the electrolyte on the electrolyte at the high potential charging [5]. In the past few years, researchers have focused on synthesizing LiMn 2 O 4 doped with various elements to improve its specific capacity by using such metals as Co [6]- [8], Ni [9]- [12] and Cr [13] Microstructure characterization of LiMn 2 O 4 from the XRD-powder data is usually conducted on computer programs which are usually classified into two: the traditional approach (Rietveld method) and direct space approach including simulated annealing, genetic algorithm, Monte Carlo techniques and Direct Method [14] .…”

Section: Introductionmentioning

confidence: 99%

Structural characterization of LiCrxMn2−xO4 via a simple reflux technique

Purwaningsih¹,

Roto²,

Sutrisno³

et al. 2017

AIP Conference Proceedings

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Abstract. LiCr x Mn 2-x O 4 (x=0; 0.02; 0.04; 0.06; 0.08, 0.10) have been successfully synthesized via a facile and simple reflux technique. The SEM-EDS data confirm the presence of Cr, Mn and O elements in the products, while the XRD pattern suggests that the materials have well-developed cubic crystals. Direct method was applied to extract structural parameters of LiCr x Mn 2-x O 4 using the Fullprof and Oscail software in WinPlotr package program. Materials were refined in the crystal system, and space group of structures Fd3m phase were then identified. The lattice parameters decrease with the decrease in Cr content. The highest Li-O bond length was found for LiCr 0.10 Mn 1.90 O 4 . It was observed that there is no significant change in particle size as Cr content increased.

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Suppression of Jahn–Teller distortion of spinel LiMn2O4 cathode

Cited by 156 publications

References 31 publications

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Synthesis and Structural Studies of LiMn2-x-yZnxMgyO4 (x = y = 0.0, 0.02, 0.04) Spinel As Cathode Materials For Lithium-Ion Batteries

Structural characterization of LiCrxMn2−xO4 via a simple reflux technique

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