Crystal growth of superconducting LiTi2O4

Campá, J.A.; Vélez, Mario; Cascales, C.; Puebla, E. Gutiérrez; Monge, Ángeles; Rasines, I.; Ruı́z-Valero, C.

doi:10.1016/0022-0248(94)90273-9

Cited by 13 publications

(8 citation statements)

References 16 publications

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“…A comparison of Ti−Ti distances for the spinel and trigonal structure indicates higher stability of the spinel structure. This is in agreement with the fact that only the spinel structure was observed. − Data in Table show that the structure of the layered trigonal LiTiO 2 is much more rigid than that of spinel LiTi 2 O 4 (cf. O−Ti−O angles, Ti−Ti, and O−O distances).…”

Section: Crystal Structuressupporting

confidence: 86%

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Theoretical Study of the Intercalation of Li into TiO₂ Structures

et al. 1998

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First principles LAPW and semiempirical EHT methodology is used to characterize the bonding in LiTi2O4 (spinel) and LiTiO2 (trigonal) as well as the corresponding Li-extracted TiO2 structures. In optimized structures, the Ti−Ti distance indicates that the spinel structure is most stable, in agreement with experimental observations. Deintercalated compounds of both structures are broad-band insulators with a gap of ∼2 eV. Upon intercalation of Li both structures become conductors with the Fermi level situated within the d band. The intercalation causes no pronounced changes of the DOS of cubic spinels. On the contrary, trigonal compounds show considerable rearrangement of energy states at the bottom of the d band. Both, density of states and difference density plots show that the host framework of TiO2 oxide becomes more ionic with intercalation of Li. The interaction scheme constructed for spinel structures shows that electron density originating from intercalated Li atoms can be placed only on Ti atoms, which is confirmed by electron density plots. The difference density plots constructed for Li electron density only show that the occupation of d states due to the intercalation creates Ti−Ti (t2g−t2g) bonds in a more effective manner in the spinel than in the trigonal structure. This 3D t2g band is the electronic prerequisite for the superconductivity of the spinel LiTi2O4 compounds.

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Section: Crystal Structuressupporting

confidence: 86%

“…Both crystal structures are shown in Figure . While the spinel structure is typical for fourth period TMs on the left side of the periodic table (Ti, − Mn , ). Fourth period TMs on the right side of the periodic table rather form stable layered structures (Co, Ni 10 ).…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the Intercalation of Li into TiO₂ Structures

et al. 1998

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“…Ti}Ti and S}S distances, and S}Ti}S angles). It should be mentioned that optimized geometry parameters and the pattern of the deformation of another cubic spinel LiTi O (21) are in very good agreement with the single crystal structure determination (39). There is, however, insu$cient evidence to explain the di!erence between the experimentally determined structure (29) and our calculations.…”

Section: Structure Optimizationsupporting

confidence: 77%

First Principles Calculation of Electrode Material for Lithium Intercalation Batteries: TiS2 and LiTi2S4 Cubic Spinel Structures

Benco¹,

Barras²,

Atanasov³

et al. 1999

Journal of Solid State Chemistry

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“…The crystal cell constant of LiTi 2 O 4 formed at 890 • C was calculated from the XRD data: a = 0.8355 nm. This is near to lattice constant (a = 0.8372 nm) of the previously reported spinel [9].…”

Section: Crystal Structure Of Liti 2 Omentioning

confidence: 54%