Fig. 4: Crystal structure of Li0.91VO2.
From: Direct observation of V-trimers in the crystal structure of LiVO2
The crystal structure model used in the refinement of the single-crystal X-ray diffraction data of Li0.91VO2. Green/blue/gray spheres denote V-, O- and Li-ions; the yellow spheres indicate V-sites occupied with 24.0(3)% probability (V3' in a split-atom model). The “regular” V-trimers are indicated by thick solid lines and the “flipped” trimers involving the V3' ions are denoted by thick dashed lines. a Crystal structure with viewing direction parallel to the vanadium oxide layers A, B, and C. b Top view of the single vanadium oxide layer A. c Visualization how the trimers in vanadium oxide layers A, B, and C are stacked in c-direction. d A “regular” trimer together with a “flipped” trimer. The arrows pointing up (down) denote shifts of the oxygen ions that are situated directly over (below) the center of the “regular” (“flipped”) vanadium trimers that appear with a probability of 76.0(3)% (24.0(3)%).
