Crystallography Open Database

Information card for entry 4308203

Preview

Coordinates	4308203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba19 Li44
Calculated formula	Ba19 Li44
SMILES	[Ba].[Li].[Li].[Ba].[Ba].[Ba].[Li].[Ba].[Ba].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Ba].[Ba].[Li].[Ba].[Ba].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Ba].[Li].[Ba].[Li].[Ba].[Li].[Ba].[Ba].[Ba].[Li].[Ba].[Li].[Ba].[Li].[Ba].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li]
Title of publication	Double-Icosahedral Li Clusters in a New Binary Compound Ba19Li44: A Reinvestigation of the Ba-Li Phase Diagram
Authors of publication	Volodymyr Smetana; Volodymyr Babizhetskyy; Grigori V. Vajenine; Constantin Hoch; Arndt Simon
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	5425 - 5428
a	16.3911 ± 0.0005 Å
b	16.3911 ± 0.0005 Å
c	32.712 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	8788.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.0439
Weighted residual factors for all reflections included in the refinement	0.0484
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4308203.cif
273129	2022-02-23	cif/4 Fixing Z values and formulae	4308203.cif
179120	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/82.	4308203.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308203.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308203.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308203.cif