Crystallography Open Database

Information card for entry 4000973

Preview

Coordinates	4000973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Fe3 N1.08
Calculated formula	Fe3 N1.082
SMILES	[N].[Fe].[Fe].[Fe]
Title of publication	High-Pressure, High-Temperature Single-Crystal Growth, Ab initio Electronic Structure Calculations, and Equation of State of ε-Fe3N1+x
Authors of publication	Niewa, Rainer; Rau, Dieter; Wosylus, Aron; Meier, Katrin; Hanfland, Michael; Wessel, Michael; Dronskowski, Richard; Dzivenko, Dmytro A.; Riedel, Ralf; Schwarz, Ulrich
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	2
Pages of publication	392
a	4.7241 ± 0.0002 Å
b	4.7241 ± 0.0002 Å
c	4.3862 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	84.773 ± 0.006 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	149
Hermann-Mauguin space group symbol	P 3 1 2
Hall space group symbol	P 3 2
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.0453
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.56083 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000973.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000973.cif
38855	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4000973 via cif-deposit CGI script.	4000973.cif