The True Structure and Metal-Metal-Bonded Framework of LiMo(III)O(2) Determined from Total Neutron Scattering.

Total neutron diffraction studies show that the layered lithium molybdate, LiMo(III)O(2), contains zigzag molybdenum chains within the MoO(2) layers. The short distances along the zigzag, d(Mo)(-)(Mo) = 2.618 Å, are indicative of strong metal-metal bonds. The structure adopted is in agreement with theoretical predictions for a d(3) metal system and differs from that previously published. The average structure is best described in the space group = C2/m, with a = 10.543(6) Å, b = 2.8626(5) Å, c = 10.899(6) Å, and beta = 153.29(1) degrees. The utility of determining radial correlation functions from diffraction data as a check on the final structure obtained from Bragg scattering studies of polycrystalline materials is demonstrated.