Crystallography Open Database

Information card for entry 4001784

Preview

Coordinates	4001784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H28 Li4 O14 Se6 Sn2
Calculated formula	H28 Li4 O14 Se6 Sn2
SMILES	[Li]([OH2])([OH2])([OH2])[OH2][Li]([OH2])([OH2])[OH2].[Se]1[Sn]([Se-])([Se-])[Se][Sn]1([Se-])[Se-].[Li]([OH2])([OH2])([OH2])[OH2][Li]([OH2])([OH2])[OH2]
Title of publication	Lithium Chalcogenidotetrelates: LiChT—Synthesis and Characterization of New Li+Ion Conducting Li/Sn/Se Compounds
Authors of publication	Kaib, Thomas; Bron, Philipp; Haddadpour, Sima; Mayrhofer, Leonhard; Pastewka, Lars; Järvi, Tommi T.; Moseler, Michael; Roling, Bernhard; Dehnen, Stefanie
Journal of publication	Chemistry of Materials
Year of publication	2013
Journal volume	25
Journal issue	15
Pages of publication	2961
a	7.2602 ± 0.0015 Å
b	9.5887 ± 0.0019 Å
c	10.496 ± 0.002 Å
α	77.46 ± 0.03°
β	71.1 ± 0.03°
γ	74 ± 0.03°
Cell volume	657.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001784.cif
87817	2013-08-27	cif/ Adding structures of 4001784 via cif-deposit CGI script.	4001784.cif