Crystallography Open Database

Information card for entry 4030894

Preview

Coordinates	4030894.cif
External links	PubChem

Structure parameters

Formula	Li Mo2 O8 Tl3
Calculated formula	Li Mo2 O8 Tl3
SMILES	[Li+].[O-][Mo](=O)(=O)[O-].[O-][Mo]([O-])(=O)=O.[Tl+].[Tl+].[Tl+]
Title of publication	Structure determination of Tl3Li(MoO4)2. Stereochemical activity of Tl(I) lone pair
Authors of publication	Colbeau-Justin, C.; Wallez, G.; Xuriguera, A.-M.; Elfakir, A.; Jaulmes, S.; Quarton, M.
Journal of publication	European Journal of Solid State and Inorganic Chemistry
Year of publication	1997
Journal volume	34
Pages of publication	1097 - 1106
a	6.0037 ± 0.0001 Å
b	6.0037 ± 0.0001 Å
c	15.8194 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	493.809 ± 0.019 Å³
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor R(I) for significantly intense reflections	0.0657
Method of determination	powder diffraction
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.5938 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030894.cif
178487	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/08.	4030894.cif
134539	2015-03-31	cif/ Adding structures of 4030894 via cif-deposit CGI script.	4030894.cif