Table 1 Lattice parameters of LNO, LCO, and LMO computed using different functionals and from experiment

From: Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional

System Lattice parameters PBE PBE+U PBE+U+D3 SCAN SCAN-D3 Expt.
LNO a (Å) 2.887 2.841 2.807 2.823 2.796 2.87666
c (Å) 14.202 14.289 14.124 14.094 13.932 14.19166
Volume (Å3) 103.255 101.715 98.210 99.200 96.195  
LCO a (Å) 2.854 2.837 2.812 2.807 2.784 2.83066
c (Å) 14.054 14.152 13.978 13.959 13.793 14.11966
Volume (Å3) 99.150 98.695 95.720 95.305 92.630  
LMO a (Å) 2.796 2.860 2.841 2.793 2.779 2.80687
c (Å) 5.722 5.830 5.784 5.706 5.663 5.75087
Volume (Å3) 76.320 77.450 75.635 73.040 71.165 73.8987