Crystallography Open Database

Information card for entry 9016414

Preview

Coordinates	9016414.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Mineral name	Cohenite
Formula	C Fe3
Calculated formula	C Fe3
SMILES	[Fe].[Fe].[Fe].[C]
Title of publication	Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 420 K
Authors of publication	Wood, I. G.; Vocadlo, L.; Knight, K. S.; Dobson, D. P.; Marshall, W. G.; Price, G. D.; Brodholt, J.
Journal of publication	Journal of Applied Crystallography
Year of publication	2004
Journal volume	37
Pages of publication	82 - 90
a	5.079 Å
b	6.761 Å
c	4.518 Å
α	90°
β	90°
γ	90°
Cell volume	155.144 Å³
Cell temperature	420 K
Ambient diffraction temperature	420 K
Number of distinct elements	2
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Duplicate of	2300082
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201816 (current)	2017-10-06	cod/ Enhancement: marking COD entries that are known to be related to the AMCSD entries using the _cod_related_entry data loop.	9016414.cif
199823	2017-08-17	Marked entries 9014027, 9014128, 9014234, 9014260, 9014398, 9014406, 9014461, 9014568, 9014597, 9014895, 9014950, 9014994, 9015004, 9015038, 9015306, 9015473, 9015544, 9015657, 9015746, 9015838, 9015874, 9015980, 9016231, 9016311, 9016359, 9016369, 9016380, 9016414, 9016489, 9016557, 9016582 as duplicates of entries 2300061-2300091. In this particular case the duplicate structures were matched on the measurement temperature rather than the lattice constants. While both data sets originate from the same peer-reviewed publication, entries from the 2/ subrange record the cell length and atom coordinates as provided in the supplementary CIF files while entries from the 9/ subrange seem to record data extracted from the main text (cell length values from Figure 2 and atom coordinates from Table 1). While the difference in coordinates is relatively small, the cell length values tend to differ quite significantly. In some cases, the cell length values in entries from the 9/ subrange do not even match the data provided in the graph (e.g., c length values in entries 9014398, 9014461, 9016380, 9015657, 9016582 differ by about 2 angstroms), therefore it was decided to treat entries from the 2/ subrange as the originals.	9016414.cif
199820	2017-08-17	cif/9/01/ (antanas@echidna.ibt.lt) Adding the _cell_measurement_temperature and _diffrn_ambient_temperature data items in entries 9014027, 9014128, 9014234, 9014260, 9014398, 9014406, 9014461, 9014568, 9014597, 9014895, 9014950, 9014994, 9015004, 9015038, 9015306, 9015473, 9015544, 9015657, 9015746, 9015838, 9015874, 9015980, 9016231, 9016311, 9016359, 9016369, 9016380, 9016414, 9016489, 9016557, 9016582 after consulting the original publication.	9016414.cif
199819	2017-08-17	cif/9/01/ (antanas@echidna.ibt.lt) Adding the _cell_formula_units_Z data item in entries 9014027, 9014128, 9014234, 9014260, 9014398, 9014406, 9014461, 9014568, 9014597, 9014895, 9014950, 9014994, 9015004, 9015038, 9015306, 9015473, 9015544, 9015657, 9015746, 9015838, 9015874, 9015980, 9016231, 9016311, 9016359, 9016369, 9016380, 9016414, 9016489, 9016557, 9016582 after consulting the original publication.	9016414.cif
176465	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9016414.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9016414.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9016414.cif