Synthesis, Crystal Structure, and Properties of the Sodium Molybdate Fluoride Na3MoO4F†

The compound Na3MoO4F was synthesized by high temperature solution methods. Single-crystal X-ray diffraction analysis reveals that Na3MoO4F crystallizes in the orthorhombic space group Pnma (No. 62) with lattice constants a = 5.588(2) A, b = 7.515(3) A, c = 12.876(5) A, and Z = 4. The crystal structure consists of isolated MoO4 groups and [FNa3]∞ chains, which are connected by Na–O bonds to form a three-dimensional framework. A detailed structure comparison between Na3MoO4F and NaMoO3F was carried out. IR spectroscopy and bond valence sum analysis of Na3MoO4F indicate that the structure is reasonable. In addition, the electronic structure was investigated by the first-principles method.