Table 3 The orthorhombic structure of CH3NH3PbI3 reported by Menéndez-Proupin et al.25.

From: Role of an external electric field on hybrid halide perovskite CH3NH3PbI3 band gaps

Fractional coordinates

Pb

0.00000

0.00000

0.50000

I

0.98041

0.25000

0.56319

I

0.18148

0.01821

0.17644

C

0.40839

0.25000

0.43168

N

0.55516

0.25000

0.51975

H

0.11881

0.31686

0.01029

H

0.15523

0.82116

0.96378

H

0.03804

0.25000

0.85812

H

0.93323

0.25000

0.19489

  1. Space group 62 (Pnma).
  2. Lattice parameters: a = 8.8273 Å, b = 12.6793 Å, c = 8.5099 Å.
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