Energy factors governing the partial irreversibility of lithium intercalation in layered trichalcogenides MX sub 3 (M = Ti, Zr, Hf; X = S, Se) and the structural changes in the intercalated species Li sub 3 MX sub 3
- Universite de Paris, Orsay (France)
- North Carolina State Univ., Raleigh (USA)
The two-step mechanism proposed to explain the results of electrochemical intercalation of layered trichalcogenides MX{sub 3} (M = Ti, Zr, Hf; X = S, Se) cannot explain the results of chemical intercalation. Thus, we propose a one-step mechanism for chemical intercalation in which each metal of MX{sub 3} is affected by three lithium atoms at a time and analyze the merits of the one- and two-step mechanisms. State correlation diagrams show that the one- and two-step mechanisms are symmetry-allowed and symmetry-forbidden, respectively. This conclusion is supported by tight-binding band electronic structure calculations on the model ZrS{sub 5} chain. The cell parameter changes from a, b, and c in MX{sub 3} to approximately 2a + 1, b, and c + 0.3 in Li{sub 3}MX{sub 3} are explained by considering how the X-X bond breaking affects the interchain X...X and M...X interactions. 21 refs., 7 figs.
- OSTI ID:
- 7031111
- Journal Information:
- Inorganic Chemistry; (USA), Vol. 28:15; ISSN 0020-1669
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CLATHRATES
MOLECULAR STRUCTURE
HAFNIUM SELENIDES
HAFNIUM SULFIDES
LITHIUM COMPLEXES
TITANIUM SELENIDES
TITANIUM SULFIDES
ZIRCONIUM SELENIDES
ZIRCONIUM SULFIDES
EXPERIMENTAL DATA
CHALCOGENIDES
COMPLEXES
DATA
HAFNIUM COMPOUNDS
INFORMATION
NUMERICAL DATA
REFRACTORY METAL COMPOUNDS
SELENIDES
SELENIUM COMPOUNDS
SULFIDES
SULFUR COMPOUNDS
TITANIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
ZIRCONIUM COMPOUNDS
400201* - Chemical & Physicochemical Properties