. 2020 Nov 23;10(69):42493–42501. doi: 10.1039/d0ra08153a

Bond length (L_Cr–X) and bond angle (∠Cr–X–Cr) between magnetic Cr-atoms and X-ligand, in which X stands for I- and O-atom, plus the distance (d_Cr–Cr) between the Cr–Cr atoms within the reference and defective units.

Configuration	Pristine CrI₃	O-attached CrI₃	O-doped CrI₃
L _Cr–X (Å)	2.74	2.78	1.82
∠Cr–X–Cr (deg)	92.7	93.9	122.9
d _Cr–Cr (Å)	4.00	4.06	3.28

Bond length (LCr–X) and bond angle (∠Cr–X–Cr) between magnetic Cr-atoms and X-ligand, in which X stands for I- and O-atom, plus the distance (dCr–Cr) between the Cr–Cr atoms within the reference and defective units.