Single-crystal synthesis and structure refinement of Li2MoO3

Single crystals of LiMoO3 were successfully synthesized by a flux method at 1473 K. The average crystal structure having the trigonal R (3) over barm space group and the lattice parameters a = 2.8736(11) angstrom and c = 15.038(3)angstrom 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 Mo-3 cluster structure were observed in the single-crystal X-ray precession photographs. (c) 2007 Elsevier Ltd. All rights reserved.