. 2021 May 25;12:3097. doi: 10.1038/s41467-021-23339-x

Table 2.

Selection of top predicted reaction pathways to Y₂Mn₂O₇.

Path	Total cost	Reactions	ΔG_rxn (eV/atom)	Cost
1	0.238	Na₂CO₃ + YCl₃ → CO₂ + YOCl + 2 NaCl	−0.178	0.226
		0.5 O₂ + 2 YOCl + 2 NaMnO₂ → Y₂Mn₂O₇ + 2 NaCl	−0.164	0.229
		Mn₂O₃ + Na₂CO₃ → CO₂ + 2 NaMnO₂	0.024	0.271
2	0.246	2.125 O₂ + 0.1667 YMn₁₂ + 0.9167 Y₂O₃ → Y₂Mn₂O₇	−0.926	0.113
		0.5 O₂ + Na₄Mn₂O₅ + 4 YOCl → Y₂Mn₂O₇ + Y₂O₃ + 4 NaCl	−0.222	0.217
		Na₂CO₃ + YCl₃ → CO₂ + YOCl + 2 NaCl	−0.178	0.226
		0.5 Mn₂O₃ + Na₂CO₃ → CO₂ + 0.5 Na₄Mn₂O₅	0.120	0.294
		1.308 Mn₂O₃ + 1.026 Y₂O₃ → Y₂Mn₂O₇ + 0.05128 YMn₁₂	0.144	0.300
3	0.246	0.5 O₂ + Na₄Mn₂O₅ + 4 YOCl → Y₂Mn₂O₇ + Y₂O₃ + 4 NaCl	−0.222	0.217
		Na₂CO₃ + YCl₃ → CO₂ + YOCl + 2 NaCl	−0.178	0.226
		2 MnO₂ + Y₂O₃ → Y₂Mn₂O₇	−0.070	0.249
		0.25 O₂ + 0.5 Mn₂O₃ → MnO₂	−0.058	0.252
		0.5 Mn₂O₃ + Na₂CO₃ → CO₂ + 0.5 Na₄Mn₂O₅	0.120	0.294
4	0.248	4 Na₂CO₃ + YCl₃ → Na₅Y(CO₃)₄ + 3 NaCl	−0.193	0.223
		0.5 O₂ + 2 YOCl + 2 NaMnO₂ → Y₂Mn₂O₇ + 2 NaCl	−0.164	0.229
		0.25 Na₅Y(CO₃)₄ + 0.75 YCl₃ → CO₂ + YOCl + 1.25 NaCl	−0.050	0.254
		Mn₂O₃ + Na₂CO₃ → CO₂ + 2 NaMnO₂	0.024	0.271
11	0.259	Na₂O + YCl₃ → YOCl + 2 NaCl	−0.535	0.164
		2 YOCl + Na₂O → Y₂O₃ + 2 NaCl	−0.339	0.196
		2 MnO₂ + Y₂O₃ → Y₂Mn₂O₇	−0.070	0.249
		0.25 O₂ + 0.5 Mn₂O₃ → MnO₂	−0.058	0.252
		Na₂CO₃ → CO₂ + Na₂O	0.328	0.351

The complex defect cascade observed in the experiment is not directly present in the predicted pathways, although the reaction of 2MnO₂+ Y₂O₃ → Y₂Mn₂O₇ present in Paths 3 and 11 represents the net effect of the defect cascade reaction, and Path 11 is overall the closest to the experimentally observed pathway.