Crystallography Open Database

Information card for entry 1568152

Preview

Coordinates	1568152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba2 Cu2 Na1.24 O1.25 S3
Calculated formula	Ba2 Cu2 Na1.234 O1.25 S3
Title of publication	Discovery of chalcogenides structures and compositions using mixed fluxes
Authors of publication	Zhou, Xiuquan; Kolluru, Venkata Surya Chaitanya; Xu, Wenqian; Wang, Luqing; Chang, Tieyan; Chen, Yu-Sheng; Yu, Lei; Wen, Jianguo; Chan, Maria K. Y.; Chung, Duck Young; Kanatzidis, Mercouri G.
Journal of publication	Nature
Year of publication	2022
Journal volume	612
Journal issue	7938
Pages of publication	72 - 77
a	22.188 ± 0.002 Å
b	4.2597 ± 0.0005 Å
c	17.111 ± 0.0018 Å
α	90°
β	91.544 ± 0.003°
γ	90°
Cell volume	1616.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279978 (current)	2022-12-21	cif/ Adding structures of 1568152 via cif-deposit CGI script.	1568152.cif