Crystallography Open Database

Information card for entry 1576136

Preview

Coordinates	1576136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C Br3 N2 Pb0.21 Sn0.79
Calculated formula	C Br3 N2.0004 Pb0.21 Sn0.79
Title of publication	Tuning Optical Properties and Local Lone–Pair Off-Centering in "Hollow" FA1-x{en}xPbη-ySnyBr3 Perovskites
Authors of publication	Balvanz, Adam; Pournara, Anastasia; Reynolds, Robert P.; Meza, Patricia E.; Malliakas, Christos D.; Fletcher, Jared D.; Seshadri, Ram; Dravid, Vinayak; Kanatzidis, Mercouri G.
Journal of publication	Chemical Science
Year of publication	2025
a	5.959 ± 0.002 Å
b	5.959 ± 0.002 Å
c	5.959 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	211.6 ± 0.12 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
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	0.0479
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.306
Diffraction radiation wavelength	0.56083 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
303122 (current)	2025-11-01	cif/ Adding structures of 1576135, 1576136, 1576137, 1576138, 1576139, 1576140, 1576141, 1576142, 1576143, 1576144, 1576145, 1576146, 1576147, 1576148, 1576149, 1576150, 1576151, 1576152, 1576153 via cif-deposit CGI script.	1576136.cif