Crystallography Open Database

Information card for entry 1571646

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Coordinates	1571646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B180 Ba12 K84 O360 Sc24
Calculated formula	B180 Ba12 K84 O360 Sc24
Title of publication	A bifunctional primitive strategy induces enhancements of large second harmonic generation and wide UV transmittance in rare-earth borates containing [B5O10] groups
Authors of publication	Li, Shuaifeng; Li, Weiming; Li, Xiang; Yang, Guangsai; Ye, Ning; Hu, Zhanggui; Wu, Yicheng; Li, Conggang
Journal of publication	Chemical Science
Year of publication	2024
a	13.0897 ± 0.0001 Å
b	13.0897 ± 0.0001 Å
c	60.7234 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	9010.4 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	155
Hermann-Mauguin space group symbol	R 3 2 :H
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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