00-006-0696 Feb 4, 2022 10:46 AM (PDF4)
Status Primary Quality Mark: Star Environment: Ambient Temp: 298.0 K Phase: α Chemical Formula: Fe
Empirical Formula: Fe Weight %: Fe100.00 Atomic %: Fe100.00 Compound Name: Iron
Mineral Name: Iron, syn Alternate Name: ferrite, ledkunite, bainite CAS Number: 7439-89-6
Entry Date: 09/01/1956
Radiation: CuKα1 (1.5405 Å) Filter: Ni Beta Intensity: Diffractometer - Peak
Crystal System: Cubic SPGR: Im-3m (229)
Author's Unit Cell [ a: 2.8664 Å Volume: 23.55 ų Z: 2.00 MolVol: 11.78 ] Calculated Density: 7.875 g/cm³
Color: Gray, light gray metallic SS/FOM: F(6) = 225.2(0.0044, 6)
Space Group: Im-3m (229) Molecular Wt: 55.85 g/mol
Crystal Data [ a: 2.866 Å b: 2.866 Å c: 2.866 Å α: 90.00° β: 90.00° γ: 90.00° XtlCell Vol: 23.55 ų
XtlCell Z: 2.00 a/b: 1.000 c/b: 1.000 ]
Reduced Cell [ a: 2.482 Å b: 2.482 Å c: 2.482 Å α: 109.47° β: 109.47° γ: 109.47° RedCell Vol: 11.78 ų
]
Atomic parameters are cross-referenced from PDF entry 04-007-9753 AC Space Group: Im-3m (229)
AC Unit Cell [ a: 2.8652(1) Å b: 2.8652(1) Å c: 2.8652(1) Å α: 90° β: 90° γ: 90° ]
Space Group Symmetry Operators:
Seq Operator Seq Operator Seq Operator Seq Operator Seq Operator Seq Operator
1 x,y,z 9 y,x,z 17 y,-z,-x 25 -x,y,-z 33 -y,x,-z 41 -y,-z,x
2 -x,-y,-z 10 -y,-x,-z 18 -y,z,x 26 x,-y,z 34 y,-x,z 42 y,z,-x
3 z,x,y 11 z,y,x 19 x,-z,-y 27 -z,x,-y 35 -z,y,-x 43 -x,-z,y
4 -z,-x,-y 12 -z,-y,-x 20 -x,z,y 28 z,-x,y 36 z,-y,x 44 x,z,-y
5 y,z,x 13 x,-y,-z 21 y,-x,-z 29 -y,z,-x 37 -x,-y,z 45 -y,-x,z
6 -y,-z,-x 14 -x,y,z 22 -y,x,z 30 y,-z,x 38 x,y,-z 46 y,x,-z
7 x,z,y 15 z,-x,-y 23 z,-y,-x 31 -x,z,-y 39 -z,-x,y 47 -z,-y,x
8 -x,-z,-y 16 -z,x,y 24 -z,y,x 32 x,-z,y 40 z,x,-y 48 z,y,-x
ADP Type: U
Atomic Coordinates:
Atom Num Wyckoff Symmetry x y z SOF Uiso AET
Fe 1 2a m-3m 0.0 0.0 0.0 1.0 0.00507 14-b
Crystal (Symmetry Allowed): Centrosymmetric
Subfiles: Common Phase, Educational Pattern, Forensic, Hydrogen Storage Material, Inorganic, Metal & Alloy, Mineral Related
(Mineral, Synthetic), NBS Pattern
Mineral Classification: Iron (supergroup), 1C-disordered (group) Pearson Symbol: cI2.00
Prototype Structure (Formula Order): W Prototype Structure (Alpha Order): W
LPF Prototype Structure (Formula Order): W,cI2,229 LPF Prototype Structure (Alpha Order): W,cI2,229 ANX: N
00-001-1262 (Deleted), 01-085-1410 (Alternate), 04-002-1061 (Alternate), 04-002-1253 (Alternate),
04-002-6854 (Alternate), 04-002-8852 (Alternate), 04-002-8917 (Alternate), 04-003-1419 (Alternate),
04-003-1451 (Alternate), 04-003-1504 (Alternate), 04-003-3330 (Alternate), 04-003-3641 (Alternate),
04-003-3884 (Alternate), 04-003-4033 (Primary), 04-003-4124 (Alternate), 04-003-4128 (Alternate),
04-003-5301 (Alternate), 04-003-5611 (Alternate), 04-003-7064 (Alternate), 04-003-7155 (Alternate),
Cross-Ref PDF #'s: 04-003-7169 (Alternate), 04-004-2474 (Primary), 04-004-2475 (Alternate), 04-004-2482 (Primary),
04-004-3539 (Alternate), 04-004-4294 (Alternate), 04-004-4295 (Alternate), 04-004-4297 (Alternate),
04-004-6356 (Alternate), 04-004-6370 (Alternate), 04-004-7473 (Alternate), 04-004-7777 (Alternate),
04-004-9051 (Alternate), 04-004-9068 (Alternate), 04-004-9070 (Alternate), 04-006-2179 (Alternate),
04-006-3633 (Alternate), 04-006-4004 (Alternate), 04-006-4192 (Alternate), 04-006-6419 (Alternate),
04-007-7937 (Alternate), 04-007-9753 (Primary), 04-008-1441 (Alternate), 04-011-9042 (Alternate),
04-012-6482 (Alternate)
References:
Type DOI Reference
Primary Reference Swanson et al. Natl. Bur. Stand. (U. S. ), Circ. 539 1955, IV, 3.
Crystal Structure Crystal Structure Source: LPF.
© 2022 International Centre for Diffraction Data. All rights reserved. Page 1 / 2
00-006-0696 Feb 4, 2022 10:46 AM (PDF4)
Additional Patterns: To replace 00-001-1262. See PDF 01-085-1410. ANX: N. Analysis: Total impurities of
sample <0.0013% each metals and non-metals. General Comments: γ-Fe (fcc)=(1390 C) δ-Fe (bcc).
Opaque Optical Data: Opaque mineral optical data on specimen from Meteorite: RR2Re= 57.7, Disp.=16,
Database Comments: VHN=158 (mean at 100, 200, 300), Color values=.311, .316, 57.9, Ref.: IMA Commisssion on Ore
Microscopy QDF. Sample Preparation: The iron used was an exceptionally pure rolled sheet prepared at
the NBS, Gaithersburg, Maryland, USA., (Moore, G., J. Met., 5 1443 (1953)). It was annealed in an ''H2''
atmosphere for 3 days at 1100 C and slowly cooled in a He atmosphere. Temperature of Data Collection:
298 K. Unit Cell Data Source: Powder Diffraction.
d-spacings (6) - Fe - 00-006-0696 (Stick, Fixed Slit Intensity) - X-ray (Cu Kα1 1.54056 Å)
2θ (°) d (Å) I h k l * 2θ (°) d (Å) I h k l * 2θ (°) d (Å) I h k l *
44.673 2.0268 100 1 1 0 82.333 1.1702 30 2 1 1 116.385 0.9064 12 3 1 0
65.021 1.4332 20 2 0 0 98.945 1.0134 10 2 2 0 137.136 0.8275 6 2 2 2
© 2022 International Centre for Diffraction Data. All rights reserved. Page 2 / 2
