Antiferromagnetism of Double Molybdate LiFe(MoO4)2

The magnetic properties of the spin-5/2 double molybdate LiFe­(MoO4)2 have been characterized by heat capacity, magnetic susceptibility, and neutron powder diffraction techniques. Unlike the multiferroic system LiFe­(WO4)2 which exhibits two successive magnetic transitions, LiFe­(MoO4)2 undergoes only one antiferromagnetic transition at TN ∼ 23.8 K. Its antiferromagnetic magnetic structure with the commensurate propagation vector k = (0, 0.5, 0) has been determined. Density functional theory calculations confirm the antiferromagnetic ground state and provide a numerical estimate of the relevant exchange coupling constants.