Orthorhombic distortion on Li intercalation in anatase | Zendy

Marina V. Koudriachova | Zendy; Simon W. de Leeuw | Zendy; N. M. Harrison | Zendy

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Orthorhombic distortion on Li intercalation in anatase

Author(s) -

Marina V. Koudriachova,

Simon W. de Leeuw,

N. M. Harrison

Publication year - 2004

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.69.054106

Subject(s) - orthorhombic crystal system , ionic radius , tetragonal crystal system , crystallography , anatase , materials science , jahn–teller effect , ion , atomic orbital , condensed matter physics , intercalation (chemistry) , electron , physics , crystal structure , chemistry , quantum mechanics , biochemistry , photocatalysis , catalysis

The mechanism of the tetragonal-to-orthorhombic transformation upon Li-intercalation into anatase structured titania has been studied using first principle calculations. The primary mechanism for the formation of the orthorhombic phase is found to be the accommodation of donated charge in localized Ti-d yz orbitals leading to a cooperative Jahn-Teller-like distortion of the lattice. This model is examined further by considering electron addition states in pure anatase and the analogous structures of H 0.5TiO2 and Na0.5TiO2 . It is shown that the rigid band model is not valid and population of the degenerate Ti- dxy, yz orbitals occurs beyond a critical concentration due to the repulsive interaction of the localized electrons. It is shown that the stability of the Li0.5TiO2 structure is related to the similarity of the ionic radius of Li 1 and Ti 13 ions. Optimal configurations of H0.5TiO2 and Na0.5TiO2 are also predicted.

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