Crystal structure of AlFe0.95

Liu, Y.; Liu, H.; Fan, C.; Bin, W.; Zhang, L.

doi:10.1107/S2414314623010659

Crystal structure of AlFe_0.95

Y. Liu, H. Liu, C. Fan, W. Bin and L. Zhang

Three B2-type intermetallic AlFe_{1 – δ} phases (0.18 < δ < 0.05) in the Al–Fe binary system were synthesized by smelting and high temperature sintering methods. The exact crystal structure for δ = 0.05 was refined by single-crystal X-ray diffraction. The amount of vacancy defects at the Fe atom sites was obtained by refining the corresponding site occupancy factor, converging to the chemical formula AlFe_0.95, with a structure identical to that of ideal AlFe models inferred from powder X-ray or neutron diffraction patterns.

Keywords: crystal structure; B2 phase; Al–Fe system; vacancy.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314623010659/bh4081sup1.cif Contains datablocks I, general
	Structure factor file (CIF format) https://doi.org/10.1107/S2414314623010659/bh4081Isup2.hkl Contains datablock I
	Microsoft Word (DOCX) file https://doi.org/10.1107/S2414314623010659/bh4081sup3.docx ESI

CCDC reference: 2314099

checkCIF report

Key indicators

Structure: I

Single-crystal X-ray study
T = 300 K
Mean () = 0.000 Å
Disorder in main residue
R factor = 0.010
wR factor = 0.026
Data-to-parameter ratio = 5.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT088_ALERT_3_A Poor Data / Parameter Ratio ....................       5.67 Note

Author Response: The poor data/parameter ration mainly caused the high-symmetry of the crystal structure on the one hand and the vacancy positions of Fe atoms during refinement on the other hand.


Alert level C
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT077_ALERT_4_C Unitcell Contains Non-integer Number of Atoms ..     Please Check

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT300_ALERT_4_G Atom Site Occupancy of Fe1        Constrained at     0.9499 Check
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        94% Note
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          4 Info

   1 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Computing details top

Aluminium iron top

Crystal data top

AlFe_0.95	Mo Kα radiation, λ = 0.71073 Å
M_r = 80.04	Cell parameters from 750 reflections
Cubic, Pm3m	θ = 7.0–30.3°
a = 2.9057 (5) Å	µ = 14.45 mm⁻¹
V = 24.53 (1) Å³	T = 300 K
Z = 1	Lump, dark gray
F(000) = 38	0.10 × 0.08 × 0.06 mm
D_x = 5.417 Mg m⁻³

Data collection top

Bruker D8 Venture Photon 100 CMOS diffractometer	17 reflections with I > 2σ(I)
φ and ω scans	R_int = 0.032
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	θ_max = 30.3°, θ_min = 7.0°
T_min = 0.560, T_max = 0.746	h = −4→4
815 measured reflections	k = −4→4
17 independent reflections	l = −4→4

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F² > 2σ(F²)] = 0.010	w = 1/[σ²(F_o²) + (0.0141P)² + 0.007P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.026	(Δ/σ)_max < 0.001
S = 1.44	Δρ_max = 0.14 e Å⁻³
17 reflections	Δρ_min = −0.23 e Å⁻³
3 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Fe1	0.500000	0.500000	0.500000	0.0084 (3)	0.9499
Al1	0.000000	0.000000	0.000000	0.0086 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe1	0.0084 (3)	0.0084 (3)	0.0084 (3)	0.000	0.000	0.000
Al1	0.0086 (4)	0.0086 (4)	0.0086 (4)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Fe1—Al1ⁱ	2.5164 (4)	Fe1—Fe1^viii	2.9057 (5)
Fe1—Al1	2.5164 (4)	Fe1—Fe1^v	2.9057 (5)
Fe1—Al1ⁱⁱ	2.5164 (4)	Fe1—Fe1^vii	2.9057 (5)
Fe1—Al1ⁱⁱⁱ	2.5164 (4)	Fe1—Fe1^ix	2.9057 (5)
Fe1—Al1^iv	2.5164 (4)	Al1—Al1ⁱⁱⁱ	2.9057 (5)
Fe1—Al1^v	2.5164 (4)	Al1—Al1^viii	2.9057 (5)
Fe1—Al1^vi	2.5164 (4)	Al1—Al1^x	2.9057 (5)
Fe1—Al1^vii	2.5164 (4)	Al1—Al1^ix	2.9057 (5)

Al1ⁱ—Fe1—Al1	180.0	Fe1^xi—Al1—Fe1	180.0
Al1ⁱ—Fe1—Al1ⁱⁱ	70.5	Fe1^xi—Al1—Fe1^x	109.5
Al1—Fe1—Al1ⁱⁱ	109.5	Fe1—Al1—Fe1^x	70.5
Al1ⁱ—Fe1—Al1ⁱⁱⁱ	109.5	Fe1^xi—Al1—Fe1^xii	70.5
Al1—Fe1—Al1ⁱⁱⁱ	70.529 (1)	Fe1—Al1—Fe1^xii	109.5
Al1ⁱⁱ—Fe1—Al1ⁱⁱⁱ	70.5	Fe1^x—Al1—Fe1^xii	70.5
Al1ⁱ—Fe1—Al1^iv	70.529 (1)	Fe1^xi—Al1—Fe1^xiii	70.5
Al1—Fe1—Al1^iv	109.471 (1)	Fe1—Al1—Fe1^xiii	109.5
Al1ⁱⁱ—Fe1—Al1^iv	109.5	Fe1^x—Al1—Fe1^xiii	180.0
Al1ⁱⁱⁱ—Fe1—Al1^iv	180.0	Fe1^xii—Al1—Fe1^xiii	109.5
Al1ⁱ—Fe1—Al1^v	109.5	Fe1^xi—Al1—Fe1^viii	109.5
Al1—Fe1—Al1^v	70.5	Fe1—Al1—Fe1^viii	70.5
Al1ⁱⁱ—Fe1—Al1^v	180.0	Fe1^x—Al1—Fe1^viii	109.5
Al1ⁱⁱⁱ—Fe1—Al1^v	109.5	Fe1^xii—Al1—Fe1^viii	180.0
Al1^iv—Fe1—Al1^v	70.5	Fe1^xiii—Al1—Fe1^viii	70.5
Al1ⁱ—Fe1—Al1^vi	70.529 (1)	Fe1^xi—Al1—Fe1^ix	109.5
Al1—Fe1—Al1^vi	109.471 (1)	Fe1—Al1—Fe1^ix	70.5
Al1ⁱⁱ—Fe1—Al1^vi	109.5	Fe1^x—Al1—Fe1^ix	109.5
Al1ⁱⁱⁱ—Fe1—Al1^vi	70.5	Fe1^xii—Al1—Fe1^ix	70.5
Al1^iv—Fe1—Al1^vi	109.5	Fe1^xiii—Al1—Fe1^ix	70.5
Al1^v—Fe1—Al1^vi	70.5	Fe1^viii—Al1—Fe1^ix	109.5
Al1ⁱ—Fe1—Al1^vii	109.5	Fe1^xi—Al1—Fe1^xiv	70.5
Al1—Fe1—Al1^vii	70.5	Fe1—Al1—Fe1^xiv	109.5
Al1ⁱⁱ—Fe1—Al1^vii	70.5	Fe1^x—Al1—Fe1^xiv	70.5
Al1ⁱⁱⁱ—Fe1—Al1^vii	109.5	Fe1^xii—Al1—Fe1^xiv	109.5
Al1^iv—Fe1—Al1^vii	70.5	Fe1^xiii—Al1—Fe1^xiv	109.5
Al1^v—Fe1—Al1^vii	109.5	Fe1^viii—Al1—Fe1^xiv	70.5
Al1^vi—Fe1—Al1^vii	180.0	Fe1^ix—Al1—Fe1^xiv	180.0
Al1ⁱ—Fe1—Fe1^viii	125.3	Fe1^xi—Al1—Al1ⁱⁱⁱ	125.3
Al1—Fe1—Fe1^viii	54.7	Fe1—Al1—Al1ⁱⁱⁱ	54.7
Al1ⁱⁱ—Fe1—Fe1^viii	125.3	Fe1^x—Al1—Al1ⁱⁱⁱ	54.7
Al1ⁱⁱⁱ—Fe1—Fe1^viii	125.3	Fe1^xii—Al1—Al1ⁱⁱⁱ	54.7
Al1^iv—Fe1—Fe1^viii	54.7	Fe1^xiii—Al1—Al1ⁱⁱⁱ	125.3
Al1^v—Fe1—Fe1^viii	54.7	Fe1^viii—Al1—Al1ⁱⁱⁱ	125.3
Al1^vi—Fe1—Fe1^viii	125.3	Fe1^ix—Al1—Al1ⁱⁱⁱ	54.7
Al1^vii—Fe1—Fe1^viii	54.7	Fe1^xiv—Al1—Al1ⁱⁱⁱ	125.3
Al1ⁱ—Fe1—Fe1^v	54.7	Fe1^xi—Al1—Al1^viii	54.7
Al1—Fe1—Fe1^v	125.3	Fe1—Al1—Al1^viii	125.3
Al1ⁱⁱ—Fe1—Fe1^v	125.3	Fe1^x—Al1—Al1^viii	125.3
Al1ⁱⁱⁱ—Fe1—Fe1^v	125.3	Fe1^xii—Al1—Al1^viii	125.3
Al1^iv—Fe1—Fe1^v	54.7	Fe1^xiii—Al1—Al1^viii	54.7
Al1^v—Fe1—Fe1^v	54.7	Fe1^viii—Al1—Al1^viii	54.7
Al1^vi—Fe1—Fe1^v	54.7	Fe1^ix—Al1—Al1^viii	125.3
Al1^vii—Fe1—Fe1^v	125.3	Fe1^xiv—Al1—Al1^viii	54.7
Fe1^viii—Fe1—Fe1^v	90.0	Al1ⁱⁱⁱ—Al1—Al1^viii	180.0
Al1ⁱ—Fe1—Fe1^vii	54.7	Fe1^xi—Al1—Al1^x	54.7
Al1—Fe1—Fe1^vii	125.3	Fe1—Al1—Al1^x	125.3
Al1ⁱⁱ—Fe1—Fe1^vii	54.7	Fe1^x—Al1—Al1^x	54.7
Al1ⁱⁱⁱ—Fe1—Fe1^vii	125.3	Fe1^xii—Al1—Al1^x	54.7
Al1^iv—Fe1—Fe1^vii	54.7	Fe1^xiii—Al1—Al1^x	125.3
Al1^v—Fe1—Fe1^vii	125.3	Fe1^viii—Al1—Al1^x	125.3
Al1^vi—Fe1—Fe1^vii	125.3	Fe1^ix—Al1—Al1^x	125.3
Al1^vii—Fe1—Fe1^vii	54.7	Fe1^xiv—Al1—Al1^x	54.7
Fe1^viii—Fe1—Fe1^vii	90.0	Al1ⁱⁱⁱ—Al1—Al1^x	90.0
Fe1^v—Fe1—Fe1^vii	90.0	Al1^viii—Al1—Al1^x	90.0
Al1ⁱ—Fe1—Fe1^ix	125.3	Fe1^xi—Al1—Al1^ix	54.7
Al1—Fe1—Fe1^ix	54.7	Fe1—Al1—Al1^ix	125.3
Al1ⁱⁱ—Fe1—Fe1^ix	125.3	Fe1^x—Al1—Al1^ix	125.3
Al1ⁱⁱⁱ—Fe1—Fe1^ix	54.7	Fe1^xii—Al1—Al1^ix	54.7
Al1^iv—Fe1—Fe1^ix	125.3	Fe1^xiii—Al1—Al1^ix	54.7
Al1^v—Fe1—Fe1^ix	54.7	Fe1^viii—Al1—Al1^ix	125.3
Al1^vi—Fe1—Fe1^ix	54.7	Fe1^ix—Al1—Al1^ix	54.7
Al1^vii—Fe1—Fe1^ix	125.3	Fe1^xiv—Al1—Al1^ix	125.3
Fe1^viii—Fe1—Fe1^ix	90.0	Al1ⁱⁱⁱ—Al1—Al1^ix	90.0
Fe1^v—Fe1—Fe1^ix	90.0	Al1^viii—Al1—Al1^ix	90.0
Fe1^vii—Fe1—Fe1^ix	180.0	Al1^x—Al1—Al1^ix	90.0

Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y, z+1; (iii) x, y, z+1; (iv) x+1, y+1, z; (v) x, y+1, z; (vi) x, y+1, z+1; (vii) x+1, y, z; (viii) x, y, z−1; (ix) x−1, y, z; (x) x, y−1, z; (xi) x−1, y−1, z−1; (xii) x−1, y−1, z; (xiii) x−1, y, z−1; (xiv) x, y−1, z−1.

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