The structure of the Li metavanadate LiVO3 was refined at room temperature from high-resolution neutron powder diffraction data. The unit cell dimensions were a = 1.01597, b = 0.84155, c = 0.58843nm, β = 110.505° in the monoclinic space group C2/c with Z = 8. Conventional Rp and Rwp reliability factors were respectively equal to 0.030 and 0.036. The structure consisted of an alternating, along the b-axis, of bands of distorted LiO6 octahedra running parallel to the c-axis which were linked by chains of VO4 tetrahedra which were also parallel to the c-axis. The structural behavior of the ionic conductor LiVO3 was deduced from neutron powder thermodiffractometry at 340 to 890K in order to confirm the nature of the mobile species, characterize the diffusion mechanisms and link structural disorder in LiVO3 to the observed high ionic conductivity.

Structural Disorder and Ionic Conductivity in LiVO3 - a Neutron Powder Diffraction Study from 340 to 890K. C.Muller, J.C.Valmalette, J.L.Soubeyroux, F.Bouree, J.R.Gavarri: Journal of Solid State Chemistry, 2001, 156[2], 379-89