Crystallography Open Database

Information card for entry 7712652

Preview

Coordinates	7712652.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CsHg4Ga5Se12
Formula	Ga5 Hg4 Rb S12
Calculated formula	Ga5.0001 Hg3.9999 Rb S12
Title of publication	Open Honeycomb Frameworks of Sulphides AHg4Ga5S12 (A = Rb, Cs) Exhibiting Infrared Nonlinear Optical Properties
Authors of publication	Lou, Xiao-Yu; Zhou, Yu; Chen, Wen-Fa; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong
Journal of publication	Dalton Transactions
Year of publication	2023
a	13.7889 ± 0.0006 Å
b	13.7889 ± 0.0006 Å
c	9.3461 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	1538.94 ± 0.15 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	0.0319
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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