Crystallography Open Database

Information card for entry 7720607

7720606 << 7720607 >> 7720608

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Coordinates	7720607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Nb2 O12 S Te2
Calculated formula	Nb2 O12 S Te2
Title of publication	Double Second-order Jahn-Teller Strategy Driven NLO Response in Sulfate Crystal Nb2O2(TeO3)2(SO4) with a Large Birefringence
Authors of publication	Xu, Jingsha; Zhang, Xiaofeng; Chen, Shanshan; Wang , Weiyi; Qiu, Wenbo; Cai, Weizhao; Zhou, Liujiang
Journal of publication	Dalton Transactions
Year of publication	2026
a	20.0326 ± 0.0007 Å
b	6.5977 ± 0.0003 Å
c	7.6438 ± 0.0002 Å
α	90°
β	107.22 ± 0.002°
γ	90°
Cell volume	964.99 ± 0.06 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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