Crystallography Open Database

Information card for entry 4104672

Preview

Coordinates	4104672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba I5 Nb O16
Calculated formula	Ba I5 Nb O16
Title of publication	BaNbO(IO3)5: A New Polar Material with a Very Large SHG Response
Authors of publication	Chuan-Fu Sun; Chun-Li Hu; Xiang Xu; Ji-Bei Ling; Ting Hu; Fang Kong; Xi-Fa Long; Jiang-Gao Mao
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9486 - 9487
a	13.9886 ± 0.0011 Å
b	7.4843 ± 0.0004 Å
c	14.8896 ± 0.001 Å
α	90°
β	112.969 ± 0.003°
γ	90°
Cell volume	1435.27 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.032
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4104672.html