. 2023 Apr 26;127(22):10737–10747. doi: 10.1021/acs.jpcc.3c00824

Table 1. Summary of the Crystal Data, Structure Refinements, Bandgaps, and Other Parameters for (PEA)₂PbI₄, (PEA)₂MAPb₂I₇, (BA)₂PbI₄, and (BA)₂MAPb₂I₇ Crystals at 298 K^a.

	(PEA)₂PbI₄	(PEA)₂MAPb₂I₇	(BA)₂PbI₄	(BA)₂MAPb₂I₇
empirical formula	C₁₆H₂₄N₂PbI₄	C₁₇H₃₀N₃Pb₂I₇	C₈H₂₄N₂PbI₄	C₉H₃₀N₃Pb₂I₇
formula weight	959.17	1579.12	862.90	1483.04
crystal system	triclinic	triclinic	orthorhombic	orthorhombic
space group	P1	P1	Pbca	Cc2m
a (Å)	8.5835	8.8015	8.2950	8.9785
b (Å)	8.6833	8.8130	9.2310	39.4140
c (Å)	33.2053	45.7276	27.6290	8.8524
α (deg)	85.1511	97.0364	90.0000	90.0000
β (deg)	85.1281	93.9577	90.0000	90.0000
γ (deg)	90.3921	90.1823	90.0000	90.0000
V (Å³)	2456.8819	3511.6297	2115.5841	3132.6751
Z	4	4	4	4
ρ (g/cm³)	2.59	3.00	2.73	3.14
E_g^abs (eV)	2.35	2.05	2.41	1.97
E_g^cal (eV)	2.13	2.10	2.24	1.80
l at 50 keV (cm)	0.050	0.039	0.042	0.035
l at 511 keV (cm)	3.93	3.22	3.59	3.02
PL peak (eV)	2.35	2.15	2.39	2.13

The term absorption length is denoted as Inline graphic .

Table 1. Summary of the Crystal Data, Structure Refinements, Bandgaps, and Other Parameters for (PEA)2PbI4, (PEA)2MAPb2I7, (BA)2PbI4, and (BA)2MAPb2I7 Crystals at 298 Ka.