<trans-title xml:lang="en">Inhibition of P2-O2 Phase Transition for P2-Na2/3Ni1/3Mn2/3O2 as Cathode of Sodium-ion Battery via Synergetic Substitution of Cu and Mg </trans-title>

Sample	Composition	Q_R*(0.2C)/(mAh·g^-1)	Q_R*(8C)/(mAh·g^-1)	Capacity retention(1C, 200 cycles)/%
NCMM-00-00	Na_0.67Ni_0.33Mn_0.67O₂	150	21	69.8
NCMM-05-05	Na_0.67Ni_0.23Cu_0.05Mg_0.05Mn_0.67O₂	120	31	67.0
NCMM-05-10	Na_0.67Ni_0.18Cu_0.05Mg_0.10Mn_0.67O₂	104	49	88.5
NCMM-10-05	Na_0.67Ni_0.18Cu_0.10Mg_0.05Mn_0.67O₂	113	64	88.9
NCMM-15-05	Na_0.67Ni_0.13Cu_0.15Mg_0.05Mn_0.67O₂	99	49	74.6

Table 2. Crystal structure information of NCMM-00-00 obtained by XRD refinement
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Table 2. Crystal structure information of NCMM-00-00 obtained by XRD refinement
Atom Wyckoff position x y z U_iso Occupancy
Na1 2b 0 0 1/4 0.004 0.171
Na2 2d 1/3 2/3 1/4 0.188 0.490
Mn1 2a 0 0 0 0.013 0.668
Ni1 2a 0 0 0 0.013 0.332
O1 4f 2/3 1/3 0.42320 0.004 1

Table 3. Crystal structure information of NCMM-10-05 obtained by XRD refinement
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Table 3. Crystal structure information of NCMM-10-05 obtained by XRD refinement
Atom Wyckoffposition x y z U_iso Occupancy
Na1 2b 0 0 1/4 0.051 0.245
Na2 2d 1/3 2/3 1/4 0.090 0.425
Mn1 2a 0 0 0 0.007 0.670
Ni1 2a 0 0 0 0.007 0.181
Cu1 2a 0 0 0 0.007 0.100
Mg1 2a 0 0 0 0.007 0.050
O1 4f 2/3 1/3 0.42063 0.007 1

Table 4. Impedance of NCMM-00-00 and NCMM-10-05
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Table 4. Impedance of NCMM-00-00 and NCMM-10-05
Sample Resistance/Ω
NCMM-00-00 R_sf 1088
R_ct 2638
NCMM-10-05 R_sf 596.2
R_ct 688.5

Table 5. Bader charge analysis of NCMM-00-00
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Table 5. Bader charge analysis of NCMM-00-00
State Type Charge Zval* Valence state
Discharge O 7.04 6 -1.04
Ni 8.84 10 1.16
Mn 5.27 7 1.73
Charge O 6.84 6 -0.84
Ni 8.71 10 1.29
Mn 5.25 7 1.75

Table 6. Bader charge analysis of NCMM-10-05
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Table 6. Bader charge analysis of NCMM-10-05
State Type Charge Zval* Valence state
Discharge O 7.05 6 -1.05
Ni 8.85 10 1.15
Cu 9.79 11 1.21
Mg 0.35 2 1.65
Mn 5.28 7 1.72
Charge O 6.89 6 -0.89
Ni 8.75 10 1.25
Cu 9.76 11 1.24
Mg 0.35 2 1.65
Mn 5.25 7 1.75

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Zhijie ZHU, Mingyuan SHEN, Tao WU, Wencui LI. Inhibition of P2-O2 Phase Transition for P2-Na_2/3Ni_1/3Mn_2/3O₂ as Cathode of Sodium-ion Battery via Synergetic Substitution of Cu and Mg [J]. Journal of Inorganic Materials, 2025, 40(2): 184

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