Verfeinerung der Kristallstruktur des Lithiumkarbonates, Li2C03

Effenberger, H.; Zemann, J.

doi:10.1524/zkri.1979.150.14.133

Cited by 22 publications

(29 citation statements)

References 3 publications

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“…3 þ CO The final step in thermal decomposition process consists of the structural alteration, which-due to very high similarity of anhydrous lithium oxalate and lithium carbonate structures [27]-is relatively small (Fig. 1) and leads to lithium carbonate as a final product, in agreement with the experimental findings [24,25].…”

Section: Anhydrous Lithium Oxalatesupporting

confidence: 83%

Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates

Koleżyński

Małecki

2013

J Therm Anal Calorim

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The theoretical analysis of electronic structure and bonding properties of anhydrous alkali metal oxalates, based on the results of DFT FP-LAPW calculations, Bader's QTAIM topological properties of electron density, Cioslowski and Mixon's topological bond orders [reported in the first part of this paper by Kole_ zyński (doi: 10.1007/s10973-013-3126-z)] and Brown's Bond Valence Model calculations, carried out in the light of thermal decomposition pathway characteristic for these compounds are presented. The obtained results shed some additional light on the origins of the complex pathway observed during thermal decomposition process (two stage process, first the formation of respective carbonate and then decomposition to metal oxide and carbon dioxide). For all structures analyzed, strong similarities in electronic structure and bonding properties were found (ionic-covalent bonds in oxalate anion with C-C bond as the weakest one in entire structure and almost purely ionic between oxalate group and alkali metal cations), allowing us to propose the most probable pathway consisting of consecutive steps, leading to carbonate anion formation with simultaneous cationic sublattice relaxations, which results in relative ease of respective metal carbonate formation.

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Section: Anhydrous Lithium Oxalatesupporting

confidence: 83%

Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates

Koleżyński

Małecki

2013

J Therm Anal Calorim

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“…We have used two principal assumptions to construct interface models between graphite and SEI. First, we suppose that the SEI grows from the decomposition product of ethylene carbonate molecules (represented here by lithium carbonate) and forms a crystalline phase [36] on the edge graphite planes.…”

Section: Resultsmentioning

confidence: 99%

“…The coordination number in bulk graphite is given in parenthesis; h contacts of the edge lithium ions with oxygen or carbon ions within the sum of ionic radii (2.16 Å, OLi[41]) or the mean bond length (2.30 Å, CLi[38]) are taken into account. The coordination number for Li in bulk Li2CO3[36] is given in parenthesis; i contacts of the edge oxygen ions with lithium or carbon ions within the sum of ionic radii (2.16 Å, OLi[38]) or the mean bond length (1.42 Å, C-O) are taken into account. The mean coordination number for O in bulk Li2CO3[36] is given in parenthesis.…”

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confidence: 99%

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Interface identification of the solid electrolyte interphase on graphite

Zvereva

Caliste

Pochet

2017

Carbon

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Abstract.By means of Density Functional Theory calculations we evaluate several lithium carbonategraphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found that only an (a,b)-oriented Li2CO3 slab promotes tight binding with graphite. Such mutual organization of the components combines their structural features and reproduces coordination environment of ions, resulting in an adhesive energy of 116 meV/Å 2 between graphite and lithium carbonate. This model also presents a high potential affinity with bulk. The corresponding charge distribution at such interface induces an electric potential gradient, such a gradient having been experimentally observed. We regard the mentioned criteria as the key descriptors of the interface stability and recommend them as the principal assessments for such interface study. In addition, we evaluate the impact of lithiated graphite on the stability of the model interface and study the generation of * Corresponding authors, tel.: +334 38 78 63 65,

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“…There are two distinct Li + sites: one is in the same layer as the peroxide anions and the other one is in between the peroxide layers. The crystal structure of Li 2 CO 3 [45] (monoclinic, space group C2/c) is composed of nearly planar CO 3 2− anions and Li + cations tetrahedrally coordinated to oxygen atoms. This crystal structure consists of staggered Li 2 CO 3 units.…”

Section: Resultsmentioning

confidence: 99%

Soft X-Ray Irradiation Effects of Li2O2, Li2CO3 and Li2O Revealed by Absorption Spectroscopy

et al. 2012

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Li2O2, Li2CO3, and Li2O are three critical compounds in lithium-air and lithium-ion energy storage systems. Extensive measurements have been carried out to study the chemical species and their evolutions at difference stages of the device operation. While x-ray spectroscopy has been demonstrated to be one of the most powerful tools for such purpose, no systematic study on the irradiation effects have been reported. Here we carry out extensive time, position, and irradiation dependent Li K-edge soft x-ray absorption spectroscopy on these compounds with so far the best energy resolution. The ultra-high resolution in the current study allows the features in the absorption spectra to be well-resolved. The spectral lineshape thus serves as the fingerprints of these compounds, enabling the tracking of their evolution under x-ray irradiation. We found that both Li2O2 and Li2CO3 evidently evolve towards Li2O under the soft x-ray irradiation with Li2CO3 exhibiting a surprisingly higher sensitivity to x-rays than Li2O2. On the other hand, Li2O remains the most stable compound despite experiencing substantial irradiation dose. We thus conclude that high resolution soft x-ray spectroscopy could unambiguously fingerprint different chemical species, but special cautions on irradiation effects would be needed in performing the experiments and interpreting the data properly.

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Verfeinerung der Kristallstruktur des Lithiumkarbonates, Li2C03

Cited by 22 publications

References 3 publications

Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates

Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates

Interface identification of the solid electrolyte interphase on graphite

Soft X-Ray Irradiation Effects of Li2O2, Li2CO3 and Li2O Revealed by Absorption Spectroscopy

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