Crystallography Open Database

Information card for entry 4003629

Preview

Coordinates	4003629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi3 F O14 Se5
Calculated formula	Bi3 F O14 Se5
Title of publication	Bi3(SeO3)3(Se2O5)F: A Polar Bismuth Selenite Fluoride with Polyhedra of Highly Distortive Lone Pair Cations and Strong Second-Harmonic Generation Response
Authors of publication	Chung, Jee Yoon; Jo, Hongil; Yeon, Seongbeom; Byun, Hye Ryung; You, Tae-Soo; Jang, Joon I.; Ok, Kang Min
Journal of publication	Chemistry of Materials
Year of publication	2020
a	6.8852 ± 0.0005 Å
b	7.26 ± 0.0005 Å
c	14.7694 ± 0.0009 Å
α	90°
β	97.2854 ± 0.0019°
γ	90°
Cell volume	732.31 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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