. 2018 Feb 6;8:2511. doi: 10.1038/s41598-018-20851-x

Table 2.

Lattice parameters, bond distances and cell volumes obtained from optimized crystal structure of Cr-substituted MAPI perovskite (CH₃NH₃Pb_1−xCr_xI₃) for the unit cell with 48 atoms (Cr@MAPI_48, x = 0.25), and two larger 96-atoms supercells: (a) with a ≈ b ≈ c (Cr@MAPI_96a, x = 0.125) and (b) 2 × 1 × 1 supercell, i.e. replicating lattice parameter a (Cr@MAPI_96b, x = 0.125).

	Cr@MAPI (CH₃NH₃Pb_1−xCr_xI₃)
	Cr@MAPI_48	Cr@MAPI_96a	Cr@MAPI_96b
	x = 0.25	x = 0.125	x = 0.125
Volume/Ǻ³	916.80	1896.59	1913.10
a/Ǻ	8.55	12.13	17.82
b/Ǻ	12.75	12.89	12.72
c/Ǻ	8.41	12.13	8.44
d(C-N)^a/Ǻ	1.48	1.47	1.48
d(I-Pb) ^a/Ǻ	3.21	3.23	3.24
d(I-Cr)^a/Ǻ	2.85	2.85	2.85
d(H-I)^a/Ǻ	2.65	2.57	2.57
d(Pb-Pb)^a/Ǻ	6.19	6.23	6.28
d(Pb-Cr)^a/Ǻ	6.19	6.17	6.09

^aAverage distances over each type of bonds are reported. For more details, see Figs 2 and S1.