Crystallography Open Database

Information card for entry 7234515

Preview

Coordinates	7234515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba Bi Cl O6 Se2
Calculated formula	Ba Bi Cl O6 Se2
Title of publication	BaBi(SeO3)2Cl: a new polar material showing high second-harmonic generation efficiency enhanced by constructive alignment of chloride ions
Authors of publication	Lei Geng; Qiang Li; Chang-Yu Meng; Kai Dai; Hong-Yan Lu; Chen-Sheng Lin; Wen-Dan Cheng
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	12290 - 12296
a	5.2804 ± 0.0002 Å
b	20.0535 ± 0.0009 Å
c	6.907 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	731.39 ± 0.05 Å³
Cell temperature	25 ± 2 K
Ambient diffraction temperature	25 ± 2 K
Number of distinct elements	5
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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/7234515.html