Crystallography Open Database

Information card for entry 4002857

Preview

Coordinates	4002857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Br6 Cs4 Pb
Calculated formula	Br6 Cs4 Pb
SMILES	[Cs+].[Cs+].[Br-][Pb]([Br-])([Br-])([Br-])(Br)Br.[Cs+].[Cs+]
Title of publication	Inside Perovskites: Quantum Luminescence from Bulk Cs4PbBr6 Single Crystals
Authors of publication	De Bastiani, Michele; Dursun, Ibrahim; Zhang, Yuhai; Alshankiti, Buthainah A.; Miao, Xiao-He; Yin, Jun; Yengel, Emre; Alarousu, Erkki; Turedi, Bekir; Almutlaq, Jawaher M.; Saidaminov, Makhsud I.; Mitra, Somak; Gereige, Issam; AlSaggaf, Ahmed; Zhu, Yihan; Han, Yu; Roqan, Iman S.; Bredas, Jean-Luc; Mohammed, Omar F.; Bakr, Osman M.
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	17
Pages of publication	7108
a	13.7222 ± 0.0003 Å
b	13.7222 ± 0.0003 Å
c	17.299 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	2820.97 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273129 (current)	2022-02-23	cif/4 Fixing Z values and formulae	4002857.cif
201599	2017-10-04	cif/ Adding structures of 4002857 via cif-deposit CGI script.	4002857.cif