Inorganic Chemistry, Vol.59, No.12, 8127-8133, 2020
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 T-N similar to 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.