Crystallography Open Database

Information card for entry 4001948

4001947 << 4001948 >> 4001949

Preview

Coordinates	4001948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba Cu0.25 Ga1.25 S2.32 Se0.68
Calculated formula	Ba Cu0.25 Ga1.25 S2.248 Se0.719
Title of publication	New Metal Chalcogenides Ba4CuGa5Q12(Q = S, Se) Displaying Strong Infrared Nonlinear Optical Response
Authors of publication	Kuo, Shu-Ming; Chang, Yu-Ming; Chung, In; Jang, Joon-Ik; Her, Bo-Hsian; Yang, Siao-Han; Ketterson, John B.; Kanatzidis, Mercouri G.; Hsu, Kuei-Fang
Journal of publication	Chemistry of Materials
Year of publication	2013
Journal volume	25
Journal issue	12
Pages of publication	2427
a	13.1585 ± 0.0002 Å
b	13.1585 ± 0.0002 Å
c	6.352 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1099.82 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0193
Residual factor for significantly intense reflections	0.0181
Weighted residual factors for significantly intense reflections	0.0398
Weighted residual factors for all reflections included in the refinement	0.0402
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	4001948.cif
113191	2014-05-08	cif/ Adding structures of 4001947, 4001948, 4001949 via cif-deposit CGI script.	4001948.cif