Acta Crystallographica Section B

Structural Science

Volume 60, Part 4 (August 2004)

Acta Cryst. (2004). B60, 382-387    [doi:10.1107/S0108768104013096]

Li₃₊V₆O₁₃: a short-range-ordered lithium insertion mechanism

J. Höwing, T. Gustafsson and J. O. Thomas

Abstract: The structures of Li₃V₆O₁₃ and Li₃₊V₆O₁₃,     0.3, have been determined by single-crystal X-ray diffraction. Both compounds have the space group C2/m, with very similar cell parameters. In Li₃V₆O₁₃, the Li atoms are found in the Wyckoff positions 4(i) and 2(b) with multiplicities of four and two, respectively. Since Li₃V₆O₁₃ exhibits no superstructure reflections, it is concluded that Li₃V₆O₁₃ contains one disordered lithium ion in an otherwise ordered centrosymmetric structure. On inserting more lithium into the structure, the Li₃₊V₆O₁₃ phase is formed with the homogeneity range 0  <    <  1. It is concluded that the site for the extra inserted lithium ion is closely coupled to the position of the disordered lithium ion in Li₃V₆O₁₃. A mechanism for this behaviour and for the further formation of the Li₆V₆O₁₃ end-phase in the Li_xV₆O₁₃ system is proposed.

Online 19 July 2004

	Structure factor file (CIF format) (47.8 kbytes) Contains datablock Li3V6O13
	Structure factor file (CIF format) (55.2 kbytes) Contains datablock Li3+dV6O13

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