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Table 2 Unit cell, positional, and thermal parameters for (CH 3 CH 2 NH 3 )PbI 3

From: Synthesis, structure, and photovoltaic property of a nanocrystalline 2H perovskite-type novel sensitizer (CH3CH2NH3)PbI3

Space group: Pmmn
a= 8.7419(2) Å, b= 8.14745(10) Å, c= 30.3096(6) Å, Z= 8
R p = 15.3% R wp = 21.0% R exp = 9.47% χ2= 4.9
  Site x y z B 2 ) a
Pb1 4e 0.75 0.5261(17) 0.1256(12) 0.66(15)
Pb2 4e 0.25 0.493(2) 0.3776(10) 0.66(15)
I1 2a 0.25 0.25 0.466(2) 3.4(2)
I2 2a 0.75 0.75 0.046(2) 3.4(2)
I3 2b 0.75 0.25 0.208(2) 3.4(2)
I4 2b 0.25 0.75 0.288(2) 3.4(2)
I5 4f 0.997(6) 0.25 0.0898(13) 3.4(2)
I6 4f 0.993(6) 0.75 0.1693(13) 3.4(2)
I7 4f 0.526(6) 0.25 0.3429(12) 3.4(2)
I8 4f 0.013(6) 0.75 0.4195(14) 3.4(2)
  1. Structural parameters for C, N, and H atoms were not refined. aAll of the isotropic atomic displacement parameters (B) of each atomic species were constrained to have the same values.