Crystallography Open Database

Information card for entry 4510301

Preview

Coordinates	4510301.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	K0.80Na2.20B6O10Br
Formula	B6 Br K0.8 Na2.2 O10
Calculated formula	B6 Br K0.801 Na2.199 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	12.818 ± 0.003 Å
b	10.041 ± 0.002 Å
c	7.5413 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	970.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4510301.cif
109030	2014-04-07	cif/ Adding structures of 4510301 via cif-deposit CGI script.	4510301.cif