Cation ordering in the double tungstate LiFe(WO4)2

Abstract

Single crystals of lithium iron tungstate, LiFe(WO4)2, were obtained using a high-temperature solution growth method. The analysis was conducted using the monoclinic space groupC2/c, with β = 90.597 (2)°, givingR1 = 0.0177. The Li and Fe atoms lie on twofold axes. The structure can also be refined using the orthorhombic space groupCmcm, 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.