Crystallography Open Database

Information card for entry 2310763

Preview

Coordinates	2310763.cif
Original IUCr paper	HTML

Structure parameters

Formula	Ba0.761 Ca0.239 Nb2 O6
Calculated formula	Ba0.761 Ca0.23536 Nb2 O6
Title of publication	Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)
Authors of publication	Graetsch, Heribert A.; Pandey, Chandra Shehkar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred
Journal of publication	Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials
Year of publication	2014
Journal volume	70
Journal issue	4
Pages of publication	743 - 749
a	12.4476 ± 0.0004 Å
b	12.4476 ± 0.0004 Å
c	7.9291 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1228.56 ± 0.08 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	100
Hermann-Mauguin space group symbol	P 4 b m (a,b,2*c)
Hall space group symbol	P 4 -2ab (x,y,1/2*z)
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0373
Weighted residual factors for all reflections included in the refinement	0.039
Goodness-of-fit parameter for significantly intense reflections	1.6
Goodness-of-fit parameter for all reflections included in the refinement	1.48
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201409 (current)	2017-09-28	cif/2/31/07/ Updating bibliography in entries 2310762-2310766.	2310763.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	2310763.cif
160950	2015-10-07	cif/ Adding structures of 2310762, 2310763, 2310764 via cif-deposit CGI script.	2310763.cif