Table 2

Unit cell, positional, and thermal parameters for (CH3CH2NH3)PbI3
Space group: Pmmn
a= 8.7419(2) Å,b= 8.14745(10) Å,c= 30.3096(6) Å,Z= 8
Rp= 15.3%Rwp= 21.0%Rexp= 9.47%χ2= 4.9
Site x y z B2)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)

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.

Im et al.

Im et al. Nanoscale Research Letters 2012 7:353   doi:10.1186/1556-276X-7-353

Open Data