Crystallography Open Database

Information card for entry 7118491

Preview

Coordinates	7118491.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl Ammonium Bismuth iodide
Formula	C3 H18 Bi2 I9 N3
Calculated formula	C2.9998 H17.9994 Bi2 I9 N3
Title of publication	Crystallographic insights into (CH3NH3)3(Bi2I9): a new lead-free hybrid organic-inorganic material as a potential absorber for photovoltaics.
Authors of publication	Eckhardt, Kai; Bon, Volodymyr; Getzschmann, Jürgen; Grothe, Julia; Wisser, Florian M.; Kaskel, Stefan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	14
Pages of publication	3058 - 3060
a	8.5843 ± 0.0012 Å
b	8.5843 ± 0.0012 Å
c	21.69 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	1384.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	0.865
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
177688 (current)	2016-03-05	cif/ Updating files of 7118491 Original log message: Adding full bibliography for 7118491.cif.	7118491.cif
174591	2016-01-20	cif/ Adding structures of 7118491 via cif-deposit CGI script.	7118491.cif