Crystallography Open Database

Information card for entry 4510303

Preview

Coordinates	4510303.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	K2.33Na0.67B6O10Br
Formula	B6 Br K2.33 Na0.67 O10
Calculated formula	B6 Br K2.322 Na0.678 O10
Title of publication	Noncentrosymmetric versus Centrosymmetric: Influence of the Na+Substitution on Structural Transition and Second-Harmonic Generation Property
Authors of publication	Han, Shujuan; Wang, Ying; Pan, Shilie; Dong, Xiaoyu; Wu, Hongping; Han, Jian; Yang, Yun; Yu, Hongwei; Bai, Chunyan
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1794
a	10.05 ± 0.002 Å
b	10.05 ± 0.002 Å
c	8.816 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	771.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	160
Hermann-Mauguin space group symbol	R 3 m :H
Hall space group symbol	R 3 -2"
Residual factor for all reflections	0.0206
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0474
Weighted residual factors for all reflections included in the refinement	0.0476
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
179650 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03.	4510303.cif
109032	2014-04-07	cif/ Adding structures of 4510303 via cif-deposit CGI script.	4510303.cif