Crystallography Open Database

Information card for entry 4119492

4119491 << 4119492 >> 4119493

Preview

Coordinates	4119492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B11 Ba4 F O20
Calculated formula	B11 Ba4 F O20
Title of publication	Designing a Deep-Ultraviolet Nonlinear Optical Material with a Large Second Harmonic Generation Response
Authors of publication	Hongping Wu; Hongwei Yu; Zhihua Yang; Xueling Hou; Xin Su; Shilie Pan; Kenneth R. Poeppelmeier; James M. Rondinelli
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4215 - 4218
a	18.8112 ± 0.0015 Å
b	10.7151 ± 0.0006 Å
c	8.6031 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1734.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0142
Residual factor for significantly intense reflections	0.0141
Weighted residual factors for significantly intense reflections	0.0338
Weighted residual factors for all reflections included in the refinement	0.0338
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178965 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/94.	4119492.cif
103646	2014-03-05	cif/ Adding structures of 4119492 via cif-deposit CGI script.	4119492.cif