. 2023 May 30;145(23):12509–12517. doi: 10.1021/jacs.2c13336

Table 1. Relative Energies for the Proposed Crystal Structures of Sn₂SbS₂I₃ as Calculated Using DFT (optB86b-vdW) without the Inclusion of Temperature Effects^a.

	N (unit cell)	MX₆ polyhedron	M₂Ch₂ chain	relative energy (eV/atom)
Cmcm (Olivier-Fourcade et al.)¹⁵	16	Sb	-Sn-	0
Cmc2₁ (Kavanagh et al.)²²	16	Sb	-Sn-	–0.011
Cmc2₁	16	Sn	-Sn-Sb-	–0.063
P2₁/c	32	Sn	-Sn-Sn-Sb-Sb-	–0.071

The experimental structure characterized by Olivier-Fourcade et al.¹⁵ has been set to 0 eV/atom.

Table 1. Relative Energies for the Proposed Crystal Structures of Sn2SbS2I3 as Calculated Using DFT (optB86b-vdW) without the Inclusion of Temperature Effectsa.