Crystallography Open Database

Information card for entry 4114011

Preview

Coordinates	4114011.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	potassium mercury germanium sulfide (2/3/2/8)
Formula	Ge2 Hg3 K2 S8
Calculated formula	Ge Hg1.5 K S4
Title of publication	α- and β-A2Hg3M2S8 (A = K, Rb; M = Ge, Sn): Polar Quaternary Chalcogenides with Strong Nonlinear Optical Response
Authors of publication	J.-H. Liao; G. M. Marking; K. F. Hsu; Y. Matsushita; M. D. Ewbank; R. Borwick; P. Cunningham; M. J. Rosker; M. G. Kanatzidis
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	9484 - 9493
a	9.5948 ± 0.0007 Å
b	8.3608 ± 0.0006 Å
c	9.6638 ± 0.0007 Å
α	90°
β	94.637 ± 0.001°
γ	90°
Cell volume	772.69 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
178911 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/40.	4114011.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114011.cif
67289	2012-09-20	cif/ Adding structures of 4114011 via cif-deposit CGI script.	4114011.cif