Refined structural parameters for S0C1, S1C0 and SC. 3-2 compounds.

Compound	S0C1	S1C0	SC. 3-2
Space group	R3̄c	Pbnm	Phase1: R3̄c (75.81%)	Phase2: Pbnm (24.19%)
Cell parameters
a (Å)	5.457 (1)	5.507 (1)	5.455 (2)	5.473 (1)
b (Å)	5.457 (1)	5.461 (1)	5.455 (2)	5.543 (9)
c (Å)	13.371 (2)	7.733 (1)	13.399 (6)	7.425 (2)
V/FU (Å3)	57.131	58.140	57.558	56.325
Atoms
La, Ca, Sr site (x, y, z)	0.00000	1.00004 (16)	0.00000	0.9977 (5)
	0.00000	0.00422 (18)	0.00000	0.0137 (6)
	0.75000	0.25000	0.75000	0.25000
Mn site (x, y, z)	0.00000	0.50000	0.00000	0.50000
	0.00000	0.00000	0.00000	0.00000
	0.00000	0.00000	0.00000	0.00000
O1 site (x, y, z)	0.45015 (2)	0.05709 (4)	0.4393 (3)	0.0394 (9)
	0.00000	0.50189 (12)	0.00000	0.5042 (9)
	0.25000	0.25000	0.25000	0.25000
O2 site (x, y, z)		0.77455 (4)		0.7327 (8)
		0.23601 (7)		0.2675 (3)
		0.01565 (4)		0.0350 (0)
Bond angles and bond lengths
θ Mn−O1−Mn (°)	163.9	157.54	160.54	166.64
θ Mn–O2–Mn (°)		160.5		162.88
d dMn–O1 (Å)	1.9487	1.96	1.9587	1.869
d dMn–O2 (Å)		1.99		1.9724
		1.959		1.9666
Agreement factors
R F (%)	1.34	1.28	2.85	13.4
R B (%)	1.7	1.26	4.84	16.2
R p (%)	20.8	15.4	20.2
R wp (%)	14.3	11.3	15.2
R exp (%)	11.18	8.29	10.09
χ 2 (%)	1.733	1.911	2.27