Crystallography Open Database

Information card for entry 7711076

Preview

Coordinates	7711076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H27 I9 S3 Sb2
Calculated formula	C9 H27 I9 S3 Sb2
SMILES	[Sb]12(I)([I][Sb]([I]1)([I]2)(I)(I)I)(I)I.C[S+](C)C.C[S+](C)C.C[S+](C)C
Title of publication	[SMe3]2[Bi2Ag2I10], a silver iodido bismuthate with an unusually small band gap
Authors of publication	Möbs, Jakob; Pan, Sudip; Tonner-Zech, Ralf; Heine, Johanna
Journal of publication	Dalton Transactions
Year of publication	2022
a	22.0808 ± 0.0008 Å
b	9.694 ± 0.0002 Å
c	16.2226 ± 0.0006 Å
α	90°
β	99.086 ± 0.003°
γ	90°
Cell volume	3428.9 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
277416 (current)	2022-08-27	cif/ Adding structures of 7711075, 7711076, 7711077, 7711078 via cif-deposit CGI script.	7711076.cif