Crystallography Open Database

Information card for entry 7039291

Preview

Coordinates	7039291.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(K3I)In4(B12Se12)
Formula	B12 I In4 K3 Se12
Calculated formula	B12 I0.9996 In4 K3 Se12
Title of publication	Synthesis, crystal structure and second-order nonlinear optical property of a novel pentanary selenide (K3I)[InB12(InSe4)3].
Authors of publication	Guo, Sheng-Ping; Chi, Yang; Liu, Bin-Wen; Guo, Guo-Cong
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	25
Pages of publication	10459 - 10465
a	13.896 ± 0.005 Å
b	13.896 ± 0.005 Å
c	9.687 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	1619.9 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	182
Hermann-Mauguin space group symbol	P 63 2 2
Hall space group symbol	P 6c 2c
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1841
Weighted residual factors for all reflections included in the refinement	0.1903
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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