Is it possible to prepare olivine-type LiFeSiO4?A joint computational and experimental investigation

Autor:	Javier Garcia-Martinez, Jean-Marie Tarascon, Emilio Morán, Michel Armand, M. E. Arroyo y de Dompablo, J.M. Gallardo-Amores
Rok vydání:	2008
Předmět:	Work (thermodynamics) Olivine Chemistry Mineralogy chemistry.chemical_element General Chemistry Pyroxene engineering.material Condensed Matter Physics Ion Chemical engineering Phase (matter) engineering General Materials Science Lithium Joint (geology) Ambient pressure
Zdroj:	Solid State Ionics. 179:1758-1762
ISSN:	0167-2738
DOI:	10.1016/j.ssi.2008.03.023
Popis:	Silicates LiMSiO 4 are potential positive electrode materials for lithium ion batteries. In this work we analyse from first principles calculations the relative stability of possible LiFeSiO 4 -polymorphs within four structural types. Olivine-LiFeSiO 4 is predicted to be more stable than the LiFeSiO 4 prepared by delithiation of Li 2 FeSiO 4 ; the latter being the only LiFeSiO 4 compound reported so far. Attempts to prepare olivine-LiFeSiO 4 from a mixture of reactants at ambient pressure (600–1100 °C) resulted in a mixture of quartz-SiO 2 , Li 2 SiO 3 , LiFe 5 O 8 and LiFeSi 2 O 6 phases. Conducting the reaction under HP conditions (40 kbar) leads to the formation of LiFeSi 2 O 6 as a majority phase, regardless the nature of the reactants/precursors. First principles calculations indicate that the preparation of the olivine-LiFeSiO 4 is thermodynamically hindered due to the competition with the more stable LiFeSi 2 O 6 pyroxene, in the range of pressure/temperature investigated.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::747ef292ec75e9c63f6cbf7388a556c5 https://doi.org/10.1016/j.ssi.2008.03.023 Zobrazit plný text záznamu Full Text from ScienceDirect