Crystallography Open Database

Information card for entry 4002826

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Coordinates	4002826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba6 Ga2 S16 Zn7
Calculated formula	Ba6 Ga2 S16 Zn6.99
Title of publication	Ba6Zn7Ga2S16: A Wide Band Gap Sulfide with Phase-Matchable Infrared NLO Properties
Authors of publication	Li, Yan-Yan; Liu, Peng-Fei; Wu, Li-Ming
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	12
Pages of publication	5259
a	9.7723 ± 0.0004 Å
b	9.7723 ± 0.0004 Å
c	27.006 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2233.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0446
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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