Crystallography Open Database

Information card for entry 1551314

Preview

Coordinates	1551314.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	iron (II,III) oxide
Formula	Fe4 O5
Calculated formula	Fe4 O5
Title of publication	Charge-ordering transition in iron oxide Fe4O5 involving competing dimer and trimer formation
Authors of publication	Sergey V. Ovsyannikov; Maxim Bykov; Elena Bykova; Denis P. Kozlenko; Alexander A. Tsirlin; Alexander E. Karkin; Vladimir V. Shchennikov; Sergey E. Kichanov; Huiyang Gou; Artem M. Abakumov; Ricardo Egoavil; Johan Verbeeck; Catherine McCammon; Vadim Dyadkin; Dmitry Chernyshov; Sander van Smaalen; Leonid S. Dubrovinsky
Journal of publication	Nature Chemistry
Year of publication	2016
Journal volume	8
Pages of publication	501 - 508
a	2.861 ± 0.0004 Å
b	9.8123 ± 0.0005 Å
c	12.5425 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	352.11 ± 0.06 Å³
Cell temperature	4 K
Ambient diffraction temperature	4 K
Number of distinct elements	2
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1 (c,2*a+c,b)
Hall space group symbol	-P 2yb (-1/2x+z,1/2x,y)
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for significantly intense reflections	4.27
Goodness-of-fit parameter for all reflections included in the refinement	3.62
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.68884 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215811 (current)	2019-06-11	cif/ Adding structures of 1551314 via cif-deposit CGI script.	1551314.cif