Single-crystal synthesis and structure refinement of Li2MoO3 Original Research Article

Single crystals of Li2MoO3 were successfully synthesized by a flux method at 1473 K. The average crystal structure having the trigonal R3¯m space group and the lattice parameters a=2.8736(11) Å and c=15.038(3) Å has been refined to the conventional values R=4.8% and wR=3.6% using 124 independent reflections. The site population refinement revealed the Mo-rich structural formula of Li1.31Mo0.69O2 for the present single-crystal specimens. Superlattice spots and/or diffuse scatterings suggesting the Mo3 cluster structure were observed in the single-crystal X-ray precession photographs.