Cation ordering in the double tungstate LiFe(WO4)2

Acta Crystallogr C. 2012 Feb;68(Pt 2):i7-8. doi: 10.1107/S0108270111053832. Epub 2012 Jan 6.

Abstract

Single crystals of lithium iron tungstate, LiFe(WO(4))(2), were obtained using a high-temperature solution growth method. The analysis was conducted using the monoclinic space group C2/c, with β = 90.597 (2)°, giving R1 = 0.0177. The Li and Fe atoms lie on twofold axes. The structure can also be refined using the orthorhombic space group Cmcm, giving slightly higher residuals. The experimental value of β and the residuals mitigate in favour of the monoclinic description of the structure. Calculated bond-valence sums for the present results are closer to expected values than those obtained using the results of a previously reported analysis of this structure.