Crystallography Open Database

Information card for entry 7119576

7119575 << 7119576 >> 7119577

Preview

Coordinates	7119576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba5 Cu8 In2 S12
Calculated formula	Ba5 Cu8 In2 S12
Title of publication	Ba5Cu8In2S12: a quaternary semiconductor with a unique 3D copper-rich framework and ultralow thermal conductivity.
Authors of publication	Lin, Hua; Chen, Hong; Zheng, Yu-Jun; Chen, Yu-Kun; Yu, Ju-Song; Wu, Li-Ming
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	17
Pages of publication	2590 - 2593
a	14.584 ± 0.015 Å
b	16.369 ± 0.017 Å
c	10.509 ± 0.012 Å
α	90°
β	100.14 ± 0.02°
γ	90°
Cell volume	2470 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
193675 (current)	2017-03-05	cif/ Updating files of 7119576 Original log message: Adding full bibliography for 7119576.cif.	7119576.cif
191172	2017-02-01	cif/ Adding structures of 7119576 via cif-deposit CGI script.	7119576.cif