Atomistic configurations of Li<sub>2</sub>Mn<sub>1-x</sub>Ru<sub>x</sub>O<sub>3</sub> (x = 0, 0.1, 0.15, 0.2) models
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The (131) surface model of Li<sub>2</sub>MnO<sub>3</sub> was constructed by a six-layer close-packed <i>p</i> (2*1) with 72 O atoms, 48 Li atoms and 24 Mn atoms. As the Ru and Mn doping ratio is defined as the number of doping atoms divided by the total number of atoms, the doping numbers of 2 Ru, 4 Ru, 6 Ru atoms were used to approximately simulating x = 0.1, 0.15 and 0.2 heteroatomic content in single phase Li<sub>2</sub>Mn<sub>1-x</sub>Ru<sub>x</sub>O<sub>3</sub> samples, respectively.To accurately represent the Li<sub>2</sub>RuO<sub>3</sub> model system, a new Li<sub>2</sub>RuO<sub>3</sub> model was developed based on the refined structure obtained from X-ray diffraction (XRD) data [<i>Nat. Mater.</i> <b>12</b>, 827-835 (2013);<i> Solid State lonics</i> <b>82</b>, 25-31 (1995); <i>Sci. Rep.</i> <b>9</b>, 550 (2019)], and was investigated on the strongest peak intensity of XRD pattern.
