Systematic theoretical investigation on the surface properties of t-LiFeSO4F based on the stoichiometric (100), (010), and (001) surfaces at the lowest energy termination has been performed within the GGA+U framework. The surface energies of (100), (010), and (001) surfaces are 1.10, 1.64 and 1.04J/m(2) respectively. The (100) and (010) surfaces are charge transfer insulators with band gaps of 2.92 and 1.95 eV, respectively. The predicted (001) surface exhibits metallic-like character. This study suggests that increasing the percentage of (001) surface on t-LiFeSO4F crystals is an effective solution to enhance its electronic conductivity. (C) 2017 Published by Elsevier B.V.