Crystallography Open Database

Information card for entry 4125879

Preview

Coordinates	4125879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H5.15 Br0.45 I2.55 N1.85 Pb
Calculated formula	C Br0.4503 I2.5503 N1.875 Pb
Title of publication	Understanding the Cubic Phase Stabilization and Crystallization Kinetics in Mixed Cations and Halides Perovskite Single Crystals.
Authors of publication	Xie, Li-Qiang; Chen, Liang; Nan, Zi-Ang; Lin, Hai-Xin; Wang, Tan; Zhan, Dong-Ping; Yan, Jia-Wei; Mao, Bing-Wei; Tian, Zhong-Qun
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	9
Pages of publication	3320 - 3323
a	6.2242 ± 0.0006 Å
b	6.2242 ± 0.0006 Å
c	6.2242 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	241.13 ± 0.04 Å³
Cell temperature	170 ± 6 K
Ambient diffraction temperature	170 ± 6 K
Number of distinct elements	6
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.261
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
194736 (current)	2017-04-04	cif/ Adding structures of 4125879 via cif-deposit CGI script.	4125879.cif