Crystallography Open Database

Information card for entry 4000974

Preview

Coordinates	4000974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Fe3 N1.2
Calculated formula	Fe3 N1.198
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	182
Hermann-Mauguin space group symbol	P 63 2 2
Hall space group symbol	P 6c 2c
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0157
Weighted residual factors for significantly intense reflections	0.0337
Weighted residual factors for all reflections included in the refinement	0.0377
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4000974.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000974.cif
38856	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4000974 via cif-deposit CGI script.	4000974.cif