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 | B(Å2)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. Nanoscale Research Letters 2012 7:353 doi:10.1186/1556-276X-7-353
