Crystallography Open Database

Information card for entry 4001799

Preview

Coordinates	4001799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba4 Nb2 O9
Calculated formula	Ba4 Nb2 O9
Title of publication	Long-Range-Ordered Coexistence of 4-, 5-, and 6-Coordinate Niobium in the Mixed Ionic-Electronic Conductor γ-Ba4Nb2O9
Authors of publication	Dunstan, Matthew T.; Blanc, Frédéric; Avdeev, Maxim; McIntyre, Garry J.; Grey, Clare P.; Ling, Chris D.
Journal of publication	Chemistry of Materials
Year of publication	2013
Journal volume	25
Journal issue	15
Pages of publication	3154
a	12.0872 ± 0.0007 Å
b	24.8979 ± 0.0008 Å
c	21.0015 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6320.3 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	295 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for significantly intense reflections	3.75
Goodness-of-fit parameter for all reflections included in the refinement	3.48
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.2467 Å
Diffraction radiation type	Neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4001799.cif
87857	2013-08-27	cif/ Adding structures of 4001799 via cif-deposit CGI script.	4001799.cif