Crystallography Open Database

Information card for entry 1567667

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Coordinates	1567667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cd S4 Si Sr
Calculated formula	Cd S4 Si Sr
Title of publication	Rational design via dual-site aliovalent substitution leads to an outstanding IR nonlinear optical material with well-balanced comprehensive properties
Authors of publication	Yang, He-Di; Ran, Mao-Yin; Zhou, Sheng-Hua; Wu, Xin-Tao; Lin, Hua; Zhu, Qi-Long
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	36
Pages of publication	10725 - 10733
a	10.2821 ± 0.0007 Å
b	10.1551 ± 0.0009 Å
c	6.3699 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	665.12 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	40
Hermann-Mauguin space group symbol	A m a 2
Hall space group symbol	A 2 -2a
Residual factor for all reflections	0.0217
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0533
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.204
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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