Crystallography Open Database

Information card for entry 4120695

4120694 << 4120695 >> 4120696

Preview

Coordinates	4120695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba3 Br O10 P3
Calculated formula	Ba3 Br O10 P3
Title of publication	Deep-Ultraviolet Nonlinear Optical Crystals: Ba3P3O10X (X = Cl, Br).
Authors of publication	Yu, Peng; Wu, Li-Ming; Zhou, Liu-Jiang; Chen, Ling
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	1
Pages of publication	480 - 487
a	7.1722 ± 0.0018 Å
b	11.364 ± 0.003 Å
c	13.998 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1140.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4120695.cif
106677	2014-03-15	cif/ Adding structures of 4120694, 4120695 via cif-deposit CGI script.	4120695.cif