Crystallography Open Database

Information card for entry 4000925

Preview

Coordinates	4000925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba F0.174 Fe O2.65
Calculated formula	Ba1.0008 F0.174 Fe O2.6556
Title of publication	Fluorination of Iron Hexagonal Perovskites Promoting Low Temperature Oxygen Mobility
Authors of publication	Sturza, Mihai; Daviero-Minaud, Sylvie; Kabbour, Houria; Gardoll, Olivier; Mentré, Olivier
Journal of publication	Chemistry of Materials
Year of publication	2010
Journal volume	22
Journal issue	24
Pages of publication	6726
a	5.7196 ± 0.0002 Å
b	5.7196 ± 0.0002 Å
c	35.805 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	1014.39 ± 0.06 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0234
Weighted residual factors for all reflections included in the refinement	0.0273
Goodness-of-fit parameter for significantly intense reflections	1.25
Goodness-of-fit parameter for all reflections included in the refinement	1.39
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4000925.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000925.cif
36578	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4000925 via cif-deposit CGI script.	4000925.cif