Crystallography Open Database

Information card for entry 4003025

Preview

Coordinates	4003025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi2 Cl3 Cs3 I6
Calculated formula	Bi2 Cl3 Cs3 I6
SMILES	I[Bi](I)I.[Cl-].[Cs+].[Cs+].I[Bi](I)I.[Cl-].[Cl-].[Cs+]
Title of publication	From 0D Cs3Bi2I9 to 2D Cs3Bi2I6Cl3: Dimensional Expansion Induces a Direct Band Gap but Enhances Electron‒Phonon Coupling
Authors of publication	McCall, Kyle M.; Stoumpos, Constantinos C.; Kontsevoi, Oleg Y.; Alexander, Grant C. B.; Wessels, Bruce W.; Kanatzidis, Mercouri G.
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	7
Pages of publication	2644
a	8.2432 ± 0.0017 Å
b	8.2432 ± 0.0017 Å
c	10.021 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	589.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	164
Hermann-Mauguin space group symbol	P -3 m 1
Hall space group symbol	-P 3 2"
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
220444 (current)	2019-10-29	cif/ Adding structures of 4003025 via cif-deposit CGI script.	4003025.cif