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. 2022 Nov 1;61(45):18135–18146. doi: 10.1021/acs.inorgchem.2c02807

Table 1. Lattice Parameters, Coordinates, and Displacement Parameters of Atoms in the Rhombohedral and Monoclinic Structures of Selected (Al1–xGax)2O3:Mn,Mg (x = 0.05, 0.10, 0.25, and 0.75) Samples.

lattice param atoms, sites x/a y/b z/c Biso/eq, Å2 occupancy
(Al0.95Ga0.05)2O3:Mn,Mg (R3c); RI = 0.026, RP = 0.049
a = 4.76550(6) Å Al, 12c 0 0 0.35218(8) 1.79(3) 0.953(4) Al3+ + 0.047(4) Ga3+
c = 13.0062(2) Å O, 18e 0.3049(4) 0 1/4 1.79(5) O2–
(Al0.90Ga0.10)2O3:Mn,Mg (R3c,72.8 wt.%); RI = 0.034, RP = 0.111
a = 4.78804(9) Å Al, 12c 0 0 0.35296(7) 1.36(3) 0.895(2) Al3+0.105(2) Ga3+
c = 13.0511(3) Å O, 18e 0.3073(4) 0 1/4 2.02(5) O2–
(Al0.90Ga0.10)2O3:Mn,Mg (C2/m, 27.2 wt %); RI = 0.063, RP = 0.111
a = 11.8816(3) Å Al1, 4i 0.0912(4) 0 0.8015(10) 0.59(9) 0.890(7) Al3+ + 0.110(7) Ga3+
b = 2.94055(9) Å Al2, 4i 0.3412(3) 0 0.6826(9) 1.51(13) 0.897(8) Al3+ + 0.103(8) Ga3+
c = 5.6685(2) Å O1, 4i 0.1604(7) 0 0.102(2) 2.4(2) O2–
β = 104.080(2)° O2, 4i 0.4913(6) 0 0.2517(14) 3.2(3) O2–
  O3, 4i 0.8256(6) 0 0.414(2) 2.7(2) O2–
(Al0.75Ga0.25)2O3:Mn,Mg (C2/m); RI = 0.029, RP = 0.078
a = 11.9040(2) Å Al1, 4i 0.0911(2) 0 0.7957(3) 1.45(3) 0.641(9) Al3+ + 0.359(9) Ga3+
b = 2.94661(4) Å Al2, 4i 0.3423(1) 0 0.6838(3) 1.24(4) 0.842(8) Al3+ + 0.158(8) Ga3+
c = 5.67849(6) Å O1, 4i 0.1593(3) 0 0.1106(7) 2.23(9) O2–
β = 104.080(1)° O2, 4i 0.4952(3) 0 0.2568(5) 2.39(10) O2–
  O3, 4i 0.8280(3) 0 0.4351(7) 1.86(8) O2–
(Al0.25Ga0.75)2O3:Mn,Mg (C2/m); RI = 0.016, RP = 0.056
a = 12.11953(6) Å Al1, 4i 0.09053(5) 0 0.7947(1) 0.72(1) 0.18(1) Al3+ + 0.82(1) Ga3+
b = 3.01145(2) Å Al2, 4i 0.34162(5) 0 0.6862(1) 0.70(2) 0.32(1) Al3+ + 0.68(1) Ga3+
c = 5.77046(3) Å O1, 4i 0.1632(2) 0 0.1064(5) 1.20(5) O2–
β = 103.963(1)° O2, 4i 0.4962(2) 0 0.2560(4) 1.23(6) O2–
  O3, 4i 0.8284(2) 0 0.4353(4) 0.95(5) O2–