Crystallography Open Database

Information card for entry 4003891

Preview

Coordinates	4003891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi2.5 Cl54 Rb23 Sb6.5
Calculated formula	Bi2.4955 Cl53.9991 Rb22.9997 Sb6.5045
Title of publication	Lone-Pair-Induced Structural Ordering in the Mixed-Valent 0D Metal-Halides Rb23BiIIIxSbIII7‒xSbV2Cl54 (0 ≤ x ≤ 7)
Authors of publication	Benin, Bogdan M.; McCall, Kyle M.; Wörle, Michael; Borgeaud, Dominique; Vonderach, Thomas; Sakhatskyi, Kostiantyn; Yakunin, Sergii; Günther, Detlef; Kovalenko, Maksym V.
Journal of publication	Chemistry of Materials
Year of publication	2021
a	12.9567 ± 0.0001 Å
b	12.9567 ± 0.0001 Å
c	111.713 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	16241.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	155
Hermann-Mauguin space group symbol	R 3 2 :H
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
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
263262 (current)	2021-03-24	cif/ Adding structures of 4003891 via cif-deposit CGI script.	4003891.cif