Redetermination of iron dialuminide, FeAl2

Chumak, I.; Richter, K.W.; Ehrenberg, H.

doi:10.1107/S0108270110033202

Redetermination of iron dialuminide, FeAl₂

I. Chumak, K. W. Richter and H. Ehrenberg

The crystal structure of iron dialuminide [Corby & Black (1973). Acta Cryst. B29, 2669-2677] has been redetermined on a single crystal synthesized from the elements by arc melting. The compound crystallizes in the triclinic space group P $\overline{1}$ with 19 atoms per unit cell, one Fe site being on an inversion centre. The crystal structure can be described as an inclusion-plus-deformation derivative of the orthorhombic YPd₂Si structure type.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270110033202/ku3029sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S0108270110033202/ku3029Isup2.hkl Contains datablock I

Comment top

The crystal structure of FeAl₂ was first described by Corby & Black (1973). Single-crystal data were collected at Mo Kα, Fe Kα and Cr Kα wavelengths using integrated Weissenberg photographs. The authors solved the structure by use of the anomalous dispersion technique in a triclinic model with 18 atoms per unit cell: space group P1 (No 1), Pearson symbol aP18, a = 4.878 (1), b = 6.461 (2) and c = 8.800 (3) Å, and α = 91.75 (5), β = 73.27 (5) and γ = 96.89 (3)°.

For the present work, single crystals of FeAl₂ were isolated during an investigation of the Ni–Fe–Al ternary system between 50 and 100 at.% of Al (Chumak et al., 2007). Our single-crystal investigations confirm the triclinic symmetry, but with one additional atom per unit cell (Pearson symbol aP19) and an additional inversion symmetry according to space group P1 (No 2). The unit cell contains three Fe sites, six Al sites and one statistically occupied Fe/Al (M) site. A graphical representation of the FeAl₂ structure and the various coordination polyhedra is given in Fig. 1. The coordination number (CN) of Fe/Al is 11 and the coordination polyhedron is a distorted trigonal prism with five additional vertices. The coordination polyhedra of Al are: a trigonal prism with five additional vertices (Al1, CN = 11), a distorted trigonal prism with four additional vertices (Al4, CN = 10), a nearly regular icosahedron (Al2, CN = 12), a distorted icosahedron with one additional vertex (Al3, CN = 13) and distorted bicapped pentagonal prisms (Al5 and Al6, CN = 12). The coordination polyhedra of Fe are: a trigonal prism with five additional vertices (Fe1, CN = 11), a distorted tetragonal prism with two additional vertices (Fe2, CN = 10) and a nearly regular icosahedron (Fe3, CN = 12).

The shortest interatomic distances (Table 1) indicate metallic-type bonding (the shortest Fe—Al distance of 2.4238 Å = 97.3% of the sum of the atomic radii [Standard reference?]).

The FeAl₂ structure is derived from the orthorhombic YPd₂Si structure (Moreau et al., 1982) [an ordered Fe₃C type in space group Pnma (No 62), Pearson symbol oP16, a = 7.303 (2), b = 6.918 (2) and c = 5.489 (1) Å] by including three additional atoms per unit cell and strong deformation. Both structures can be represented as an arrangement of trigonal prisms, with significant distortions in the case of FeAl₂ (Fig. 2). Examples of similar deformations are realised in the MgCuAl₂ and CaRhIn₂ structures, which can be interpreted as inclusion-plus-deformation derivatives of CaIn₂ (Hoffmann & Poettgen, 2000, 2001).

Related literature top

For related literature, see: Chumak et al. (2007); Corby & Black (1973); Gelato & Parthé (1987); Hoffmann & Poettgen (2000, 2001); Moreau et al. (1982).

Experimental top

The single crystal used for structure determination was separated from an FeAl₂ single-phase alloy, prepared from the elements by arc melting in an argon atmosphere. The composition of the phase, determined by electron-probe microanalysis (EPMA) on a Cameca SX electron probe 100 (Cameca, Courbevoie, France) using wavelength-dispersive spectroscopy (WDS) for quantitative analyses and employing pure aluminium and iron as standard materials, is in very good agreement with the final composition from the crystal structure refinement: Fe_33.6Al_66.4 from EPMA and Fe_33.7Al_66.3 from refinement.

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXTL (Version 6.12; Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Version 6.12; Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL (Version 6.12; Sheldrick, 2008).

Figures top

	Fig. 1. The unit cell and the coordination polyhedra of the atoms in the structure of FeAl₂.
	Fig. 2. The arrangement of the trigonal prisms in the YPd₂Si and FeAl₂ structures.

Iron dialuminide top

Crystal data top

Fe_6.41Al_12.59	Z = 1
M_r = 697.68	F(000) = 330.2
Triclinic, P1	D_x = 4.409 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 4.8745 (6) Å	Cell parameters from 700 reflections
b = 6.4545 (8) Å	θ = 4.4–29.4°
c = 8.7361 (10) Å	µ = 9.61 mm⁻¹
α = 87.930 (9)°	T = 296 K
β = 74.396 (9)°	Irregular, silver
γ = 83.062 (9)°	0.04 × 0.03 × 0.02 mm
V = 262.79 (5) Å³

Data collection top

Bruker Kappa APEXII CCD area-detector diffractometer	1560 independent reflections
Radiation source: fine-focus sealed tube	1004 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.043
Detector resolution: 25 pixels mm^-1	θ_max = 30.2°, θ_min = 2.4°
ϕ scans	h = −6→6
Absorption correction: multi-scan (SADABS; Bruker, 2004)	k = −9→9
T_min = 0.715, T_max = 0.825	l = −12→12
4139 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.052	w = 1/[σ²(F_o²) + (0.0545P)² + 2.505P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.136	(Δ/σ)_max < 0.001
S = 1.05	Δρ_max = 1.71 e Å⁻³
1560 reflections	Δρ_min = −1.10 e Å⁻³
90 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0061 (18)

Crystal data top

Fe_6.41Al_12.59	γ = 83.062 (9)°
M_r = 697.68	V = 262.79 (5) Å³
Triclinic, P1	Z = 1
a = 4.8745 (6) Å	Mo Kα radiation
b = 6.4545 (8) Å	µ = 9.61 mm⁻¹
c = 8.7361 (10) Å	T = 296 K
α = 87.930 (9)°	0.04 × 0.03 × 0.02 mm
β = 74.396 (9)°

Data collection top

Bruker Kappa APEXII CCD area-detector diffractometer	1560 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2004)	1004 reflections with I > 2σ(I)
T_min = 0.715, T_max = 0.825	R_int = 0.043
4139 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.052	90 parameters
wR(F²) = 0.136	0 restraints
S = 1.05	Δρ_max = 1.71 e Å⁻³
1560 reflections	Δρ_min = −1.10 e Å⁻³

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Fe1	0.1424 (2)	0.15941 (18)	0.41723 (13)	0.0076 (3)
Fe2	0.2297 (3)	0.35270 (19)	0.87318 (14)	0.0094 (3)
Fe3	0.0000	0.0000	0.0000	0.0089 (4)
Fe4A	0.1632 (3)	0.4731 (2)	0.59169 (17)	0.0113 (5)	0.705 (10)
Al4B	0.1632 (3)	0.4731 (2)	0.59169 (17)	0.0113 (5)	0.295 (10)
Al1	0.4923 (6)	0.0078 (4)	0.1649 (3)	0.0123 (6)
Al2	0.0427 (6)	0.1135 (4)	0.7098 (3)	0.0139 (6)
Al3	0.6015 (6)	0.1853 (4)	0.5262 (3)	0.0133 (6)
Al4	0.0189 (6)	0.2916 (4)	0.1677 (3)	0.0106 (5)
Al5	0.3095 (5)	0.6629 (4)	0.0357 (3)	0.0099 (5)
Al6	0.4221 (6)	0.4438 (4)	0.2981 (3)	0.0139 (6)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe1	0.0074 (6)	0.0061 (6)	0.0088 (6)	−0.0002 (4)	−0.0016 (4)	0.0003 (4)
Fe2	0.0085 (6)	0.0092 (6)	0.0105 (6)	−0.0018 (4)	−0.0022 (4)	−0.0006 (4)
Fe3	0.0102 (8)	0.0079 (8)	0.0069 (8)	0.0000 (6)	−0.0001 (6)	0.0008 (6)
Fe4A	0.0139 (8)	0.0087 (8)	0.0116 (7)	0.0000 (6)	−0.0044 (5)	−0.0027 (5)
Al4B	0.0139 (8)	0.0087 (8)	0.0116 (7)	0.0000 (6)	−0.0044 (5)	−0.0027 (5)
Al1	0.0124 (12)	0.0122 (13)	0.0100 (12)	−0.0004 (10)	0.0002 (9)	0.0015 (9)
Al2	0.0160 (13)	0.0189 (14)	0.0085 (12)	−0.0083 (11)	−0.0032 (10)	−0.0015 (10)
Al3	0.0102 (12)	0.0131 (13)	0.0169 (14)	−0.0015 (10)	−0.0043 (10)	0.0016 (10)
Al4	0.0140 (12)	0.0066 (11)	0.0130 (12)	0.0021 (10)	−0.0081 (10)	0.0007 (9)
Al5	0.0082 (12)	0.0110 (13)	0.0106 (12)	0.0008 (10)	−0.0029 (9)	−0.0020 (9)
Al6	0.0183 (13)	0.0149 (13)	0.0093 (12)	−0.0096 (11)	−0.0020 (10)	0.0034 (9)

Geometric parameters (Å, º) top

Fe1—Al6	2.453 (3)	Al1—Al5^xiii	2.800 (4)
Fe1—Al2	2.483 (3)	Al1—Al1^viii	2.866 (5)
Fe1—Al2ⁱ	2.493 (3)	Al1—Al5^x	2.868 (4)
Fe1—Al4	2.508 (3)	Al1—Al3ⁱⁱ	2.877 (4)
Fe1—Al3ⁱⁱ	2.517 (3)	Al2—Fe1ⁱ	2.493 (3)
Fe1—Al3ⁱⁱⁱ	2.538 (3)	Al2—Fe3^vi	2.574 (3)
Fe1—Al1	2.541 (3)	Al2—Al1ⁱ	2.740 (4)
Fe1—Fe4A	2.6057 (18)	Al2—Al5^iv	2.748 (4)
Fe1—Fe4A^iv	2.6544 (18)	Al2—Al1ⁱⁱ	2.792 (4)
Fe1—Al4B^iv	2.6544 (18)	Al2—Al4ⁱ	2.809 (4)
Fe1—Al3	2.682 (3)	Al2—Al3	2.847 (4)
Fe2—Al6^v	2.424 (3)	Al2—Al3ⁱⁱ	2.921 (4)
Fe2—Al4^iv	2.523 (3)	Al3—Fe1ⁱⁱ	2.517 (3)
Fe2—Al1ⁱⁱ	2.532 (3)	Al3—Fe1^xii	2.538 (3)
Fe2—Al4^vi	2.536 (3)	Al3—Al4B^v	2.655 (3)
Fe2—Al2	2.540 (3)	Al3—Fe4A^v	2.655 (3)
Fe2—Al5^iv	2.546 (3)	Al3—Al3ⁱⁱ	2.793 (5)
Fe2—Al5^v	2.567 (3)	Al3—Al6	2.805 (4)
Fe2—Al5^vi	2.620 (3)	Al3—Al6^v	2.864 (4)
Fe2—Fe4A	2.6432 (19)	Al3—Al1ⁱⁱ	2.877 (4)
Fe2—Fe3^vi	2.7258 (13)	Al4—Fe2^iv	2.523 (3)
Fe3—Al4^vii	2.452 (2)	Al4—Al4B^iv	2.532 (3)
Fe3—Al4	2.452 (2)	Al4—Fe4A^iv	2.532 (3)
Fe3—Al1^viii	2.502 (3)	Al4—Fe2^xi	2.536 (3)
Fe3—Al1ⁱⁱⁱ	2.502 (3)	Al4—Al5^ix	2.681 (3)
Fe3—Al5^ix	2.553 (2)	Al4—Al6	2.807 (4)
Fe3—Al5^x	2.553 (2)	Al4—Al2ⁱ	2.809 (4)
Fe3—Al2^xi	2.574 (3)	Al4—Al6ⁱⁱⁱ	2.887 (4)
Fe3—Al2ⁱ	2.574 (3)	Al4—Al5	2.970 (4)
Fe3—Fe2ⁱ	2.7258 (13)	Al5—Fe2^iv	2.546 (3)
Fe3—Fe2^xi	2.7258 (13)	Al5—Fe3^xiv	2.553 (2)
Fe4A—Al4^iv	2.532 (3)	Al5—Fe2^v	2.567 (3)
Fe4A—Al4B^iv	2.533 (3)	Al5—Al5^xiii	2.606 (5)
Fe4A—Fe4A^iv	2.533 (3)	Al5—Fe2^xi	2.620 (3)
Fe4A—Al6	2.538 (3)	Al5—Al4^ix	2.680 (3)
Fe4A—Al2	2.574 (3)	Al5—Al2^iv	2.748 (4)
Fe4A—Al6^v	2.578 (3)	Al5—Al6	2.794 (4)
Fe4A—Al3	2.608 (3)	Al5—Al1^xiii	2.800 (4)
Fe4A—Fe1^iv	2.6544 (19)	Al5—Al1^xiv	2.868 (4)
Fe4A—Al3^v	2.655 (3)	Al5—Al6^xiii	2.927 (4)
Fe4A—Al6^iv	2.747 (3)	Al6—Fe2^v	2.424 (3)
Al1—Fe3^xii	2.502 (3)	Al6—Al4B^v	2.578 (3)
Al1—Fe2ⁱⁱ	2.532 (3)	Al6—Fe4A^v	2.578 (3)
Al1—Al2ⁱ	2.740 (4)	Al6—Al4B^iv	2.747 (3)
Al1—Al4	2.763 (4)	Al6—Fe4A^iv	2.747 (3)
Al1—Al2ⁱⁱ	2.792 (4)	Al6—Al3^v	2.864 (4)

Al6—Fe1—Al2	117.04 (10)	Fe1—Al2—Al1ⁱⁱ	117.72 (12)
Al6—Fe1—Al2ⁱ	130.39 (10)	Fe1ⁱ—Al2—Al1ⁱⁱ	117.92 (12)
Al2—Fe1—Al2ⁱ	112.47 (8)	Fe2—Al2—Al1ⁱⁱ	56.47 (8)
Al6—Fe1—Al4	68.90 (9)	Fe3^vi—Al2—Al1ⁱⁱ	55.40 (8)
Al2—Fe1—Al4	153.76 (10)	Fe4A—Al2—Al1ⁱⁱ	100.99 (11)
Al2ⁱ—Fe1—Al4	68.34 (9)	Al1ⁱ—Al2—Al1ⁱⁱ	123.56 (14)
Al6—Fe1—Al3ⁱⁱ	119.49 (10)	Al5^iv—Al2—Al1ⁱⁱ	98.88 (11)
Al2—Fe1—Al3ⁱⁱ	71.49 (10)	Fe1—Al2—Al4ⁱ	117.50 (11)
Al2ⁱ—Fe1—Al3ⁱⁱ	73.45 (9)	Fe1ⁱ—Al2—Al4ⁱ	56.09 (8)
Al4—Fe1—Al3ⁱⁱ	130.02 (9)	Fe2—Al2—Al4ⁱ	115.35 (11)
Al6—Fe1—Al3ⁱⁱⁱ	126.38 (10)	Fe3^vi—Al2—Al4ⁱ	53.97 (7)
Al2—Fe1—Al3ⁱⁱⁱ	73.24 (9)	Fe4A—Al2—Al4ⁱ	173.25 (13)
Al2ⁱ—Fe1—Al3ⁱⁱⁱ	70.99 (9)	Al1ⁱ—Al2—Al4ⁱ	59.71 (10)
Al4—Fe1—Al3ⁱⁱⁱ	82.97 (9)	Al5^iv—Al2—Al4ⁱ	99.07 (12)
Al3ⁱⁱ—Fe1—Al3ⁱⁱⁱ	113.65 (8)	Al1ⁱⁱ—Al2—Al4ⁱ	73.08 (10)
Al6—Fe1—Al1	74.70 (9)	Fe1—Al2—Al3	59.94 (8)
Al2—Fe1—Al1	139.28 (10)	Fe1ⁱ—Al2—Al3	110.32 (11)
Al2ⁱ—Fe1—Al1	65.95 (9)	Fe2—Al2—Al3	73.49 (9)
Al4—Fe1—Al1	66.35 (9)	Fe3^vi—Al2—Al3	115.82 (11)
Al3ⁱⁱ—Fe1—Al1	69.33 (9)	Fe4A—Al2—Al3	57.25 (8)
Al3ⁱⁱⁱ—Fe1—Al1	133.75 (10)	Al1ⁱ—Al2—Al3	168.12 (12)
Al6—Fe1—Fe4A	60.15 (7)	Al5^iv—Al2—Al3	128.50 (12)
Al2—Fe1—Fe4A	60.72 (7)	Al1ⁱⁱ—Al2—Al3	61.34 (10)
Al2ⁱ—Fe1—Fe4A	161.83 (9)	Al4ⁱ—Al2—Al3	116.27 (12)
Al4—Fe1—Fe4A	109.78 (8)	Fe1—Al2—Al3ⁱⁱ	54.78 (8)
Al3ⁱⁱ—Fe1—Fe4A	116.33 (8)	Fe1ⁱ—Al2—Al3ⁱⁱ	55.23 (8)
Al3ⁱⁱⁱ—Fe1—Fe4A	90.85 (8)	Fe2—Al2—Al3ⁱⁱ	125.25 (12)
Al1—Fe1—Fe4A	130.95 (8)	Fe3^vi—Al2—Al3ⁱⁱ	114.38 (12)
Al6—Fe1—Fe4A^iv	64.93 (8)	Fe4A—Al2—Al3ⁱⁱ	104.55 (11)
Al2—Fe1—Fe4A^iv	99.23 (8)	Al1ⁱ—Al2—Al3ⁱⁱ	111.15 (12)
Al2ⁱ—Fe1—Fe4A^iv	110.49 (9)	Al5^iv—Al2—Al3ⁱⁱ	170.38 (14)
Al4—Fe1—Fe4A^iv	58.67 (7)	Al1ⁱⁱ—Al2—Al3ⁱⁱ	77.77 (10)
Al3ⁱⁱ—Fe1—Fe4A^iv	170.69 (8)	Al4ⁱ—Al2—Al3ⁱⁱ	71.35 (10)
Al3ⁱⁱⁱ—Fe1—Fe4A^iv	61.45 (7)	Al3—Al2—Al3ⁱⁱ	57.91 (11)
Al1—Fe1—Fe4A^iv	119.92 (8)	Fe1ⁱⁱ—Al3—Fe1^xii	66.34 (8)
Fe4A—Fe1—Fe4A^iv	57.57 (6)	Fe1ⁱⁱ—Al3—Fe4A	151.49 (12)
Al6—Fe1—Al4B^iv	64.93 (8)	Fe1^xii—Al3—Fe4A	138.62 (12)
Al2—Fe1—Al4B^iv	99.23 (8)	Fe1ⁱⁱ—Al3—Al4B^v	127.09 (11)
Al2ⁱ—Fe1—Al4B^iv	110.49 (9)	Fe1^xii—Al3—Al4B^v	61.44 (7)
Al4—Fe1—Al4B^iv	58.67 (7)	Fe4A—Al3—Al4B^v	77.56 (9)
Al3ⁱⁱ—Fe1—Al4B^iv	170.69 (8)	Fe1ⁱⁱ—Al3—Fe4A^v	127.09 (11)
Al3ⁱⁱⁱ—Fe1—Al4B^iv	61.45 (7)	Fe1^xii—Al3—Fe4A^v	61.44 (7)
Al1—Fe1—Al4B^iv	119.92 (8)	Fe4A—Al3—Fe4A^v	77.56 (9)
Fe4A—Fe1—Al4B^iv	57.57 (6)	Al4B^v—Al3—Fe4A^v	0.00 (7)
Fe4A^iv—Fe1—Al4B^iv	0.00 (8)	Fe1ⁱⁱ—Al3—Fe1	115.08 (10)
Al6—Fe1—Al3	66.05 (9)	Fe1^xii—Al3—Fe1	138.10 (12)
Al2—Fe1—Al3	66.78 (9)	Fe4A—Al3—Fe1	59.00 (7)
Al2ⁱ—Fe1—Al3	136.28 (10)	Al4B^v—Al3—Fe1	108.98 (10)
Al4—Fe1—Al3	132.14 (9)	Fe4A^v—Al3—Fe1	108.98 (10)
Al3ⁱⁱ—Fe1—Al3	64.92 (10)	Fe1ⁱⁱ—Al3—Al3ⁱⁱ	60.40 (10)
Al3ⁱⁱⁱ—Fe1—Al3	138.10 (12)	Fe1^xii—Al3—Al3ⁱⁱ	110.67 (14)
Al1—Fe1—Al3	86.74 (9)	Fe4A—Al3—Al3ⁱⁱ	107.29 (14)
Fe4A—Fe1—Al3	59.10 (7)	Al4B^v—Al3—Al3ⁱⁱ	148.83 (16)
Fe4A^iv—Fe1—Al3	112.72 (8)	Fe4A^v—Al3—Al3ⁱⁱ	148.83 (16)
Al4B^iv—Fe1—Al3	112.72 (8)	Fe1—Al3—Al3ⁱⁱ	54.68 (9)
Al6^v—Fe2—Al4^iv	71.36 (10)	Fe1ⁱⁱ—Al3—Al6	146.68 (12)
Al6^v—Fe2—Al1ⁱⁱ	100.40 (10)	Fe1^xii—Al3—Al6	101.12 (11)
Al4^iv—Fe2—Al1ⁱⁱ	164.85 (10)	Fe4A—Al3—Al6	55.78 (8)
Al6^v—Fe2—Al4^vi	138.78 (10)	Al4B^v—Al3—Al6	56.27 (9)
Al4^iv—Fe2—Al4^vi	101.96 (8)	Fe4A^v—Al3—Al6	56.27 (9)
Al1ⁱⁱ—Fe2—Al4^vi	92.57 (9)	Fe1—Al3—Al6	53.05 (8)
Al6^v—Fe2—Al2	110.63 (9)	Al3ⁱⁱ—Al3—Al6	100.12 (14)
Al4^iv—Fe2—Al2	103.55 (10)	Fe1ⁱⁱ—Al3—Al2	97.03 (11)
Al1ⁱⁱ—Fe2—Al2	66.79 (9)	Fe1^xii—Al3—Al2	162.27 (13)
Al4^vi—Fe2—Al2	110.46 (10)	Fe4A—Al3—Al2	56.11 (8)
Al6^v—Fe2—Al5^iv	140.42 (11)	Al4B^v—Al3—Al2	133.37 (12)
Al4^iv—Fe2—Al5^iv	71.71 (9)	Fe4A^v—Al3—Al2	133.37 (12)
Al1ⁱⁱ—Fe2—Al5^iv	111.95 (9)	Fe1—Al3—Al2	53.28 (8)
Al4^vi—Fe2—Al5^iv	63.66 (9)	Al3ⁱⁱ—Al3—Al2	62.37 (11)
Al2—Fe2—Al5^iv	65.41 (9)	Al6—Al3—Al2	96.28 (11)
Al6^v—Fe2—Al5^v	68.03 (9)	Fe1ⁱⁱ—Al3—Al6^v	122.75 (12)
Al4^iv—Fe2—Al5^v	117.66 (9)	Fe1^xii—Al3—Al6^v	92.94 (10)
Al1ⁱⁱ—Fe2—Al5^v	68.44 (9)	Fe4A—Al3—Al6^v	55.97 (8)
Al4^vi—Fe2—Al5^v	81.19 (9)	Al4B^v—Al3—Al6^v	54.60 (8)
Al2—Fe2—Al5^v	134.04 (10)	Fe4A^v—Al3—Al6^v	54.60 (8)
Al5^iv—Fe2—Al5^v	144.83 (12)	Fe1—Al3—Al6^v	114.90 (11)
Al6^v—Fe2—Al5^vi	70.81 (9)	Al3ⁱⁱ—Al3—Al6^v	153.07 (16)
Al4^iv—Fe2—Al5^vi	62.78 (8)	Al6—Al3—Al6^v	87.28 (11)
Al1ⁱⁱ—Fe2—Al5^vi	127.57 (10)	Al2—Al3—Al6^v	91.24 (10)
Al4^vi—Fe2—Al5^vi	70.30 (8)	Fe1ⁱⁱ—Al3—Al1ⁱⁱ	55.74 (8)
Al2—Fe2—Al5^vi	165.55 (10)	Fe1^xii—Al3—Al1ⁱⁱ	105.06 (11)
Al5^iv—Fe2—Al5^vi	103.89 (8)	Fe4A—Al3—Al1ⁱⁱ	97.98 (10)
Al5^v—Fe2—Al5^vi	60.29 (10)	Al4B^v—Al3—Al1ⁱⁱ	132.15 (12)
Al6^v—Fe2—Fe4A	60.98 (8)	Fe4A^v—Al3—Al1ⁱⁱ	132.15 (12)
Al4^iv—Fe2—Fe4A	58.65 (7)	Fe1—Al3—Al1ⁱⁱ	108.70 (11)
Al1ⁱⁱ—Fe2—Fe4A	106.33 (8)	Al3ⁱⁱ—Al3—Al1ⁱⁱ	78.50 (13)
Al4^vi—Fe2—Fe4A	150.22 (8)	Al6—Al3—Al1ⁱⁱ	152.48 (12)
Al2—Fe2—Fe4A	59.52 (7)	Al2—Al3—Al1ⁱⁱ	58.38 (9)
Al5^iv—Fe2—Fe4A	87.66 (7)	Al6^v—Al3—Al1ⁱⁱ	83.10 (10)
Al5^v—Fe2—Fe4A	126.88 (8)	Fe3—Al4—Fe1	110.61 (10)
Al5^vi—Fe2—Fe4A	112.25 (8)	Fe3—Al4—Fe2^iv	119.51 (10)
Al6^v—Fe2—Fe3^vi	156.53 (8)	Fe1—Al4—Fe2^iv	126.36 (10)
Al4^iv—Fe2—Fe3^vi	129.49 (8)	Fe3—Al4—Al4B^iv	154.33 (13)
Al1ⁱⁱ—Fe2—Fe3^vi	56.68 (7)	Fe1—Al4—Al4B^iv	63.55 (7)
Al4^vi—Fe2—Fe3^vi	55.40 (6)	Fe2^iv—Al4—Al4B^iv	63.04 (7)
Al2—Fe2—Fe3^vi	58.41 (7)	Fe3—Al4—Fe4A^iv	154.33 (13)
Al5^iv—Fe2—Fe3^vi	57.81 (6)	Fe1—Al4—Fe4A^iv	63.55 (7)
Al5^v—Fe2—Fe3^vi	103.63 (7)	Fe2^iv—Al4—Fe4A^iv	63.04 (7)
Al5^vi—Fe2—Fe3^vi	125.48 (7)	Al4B^iv—Al4—Fe4A^iv	0.00 (8)
Fe4A—Fe2—Fe3^vi	116.99 (5)	Fe3—Al4—Fe2^xi	66.22 (7)
Al4^vii—Fe3—Al4	180.0	Fe1—Al4—Fe2^xi	143.40 (12)
Al4^vii—Fe3—Al1^viii	84.62 (9)	Fe2^iv—Al4—Fe2^xi	78.03 (8)
Al4—Fe3—Al1^viii	95.38 (9)	Al4B^iv—Al4—Fe2^xi	134.37 (11)
Al4^vii—Fe3—Al1ⁱⁱⁱ	95.38 (9)	Fe4A^iv—Al4—Fe2^xi	134.37 (11)
Al4—Fe3—Al1ⁱⁱⁱ	84.62 (9)	Fe3—Al4—Al5^ix	59.47 (8)
Al1^viii—Fe3—Al1ⁱⁱⁱ	180.00 (14)	Fe1—Al4—Al5^ix	154.15 (14)
Al4^vii—Fe3—Al5^ix	115.27 (8)	Fe2^iv—Al4—Al5^ix	60.38 (8)
Al4—Fe3—Al5^ix	64.73 (8)	Al4B^iv—Al4—Al5^ix	113.90 (11)
Al1^viii—Fe3—Al5^ix	112.74 (8)	Fe4A^iv—Al4—Al5^ix	113.90 (11)
Al1ⁱⁱⁱ—Fe3—Al5^ix	67.26 (8)	Fe2^xi—Al4—Al5^ix	58.35 (8)
Al4^vii—Fe3—Al5^x	64.73 (8)	Fe3—Al4—Al1	73.20 (8)
Al4—Fe3—Al5^x	115.27 (8)	Fe1—Al4—Al1	57.40 (8)
Al1^viii—Fe3—Al5^x	67.26 (8)	Fe2^iv—Al4—Al1	154.21 (13)
Al1ⁱⁱⁱ—Fe3—Al5^x	112.74 (8)	Al4B^iv—Al4—Al1	116.23 (11)
Al5^ix—Fe3—Al5^x	180.00 (10)	Fe4A^iv—Al4—Al1	116.23 (11)
Al4^vii—Fe3—Al2^xi	67.90 (9)	Fe2^xi—Al4—Al1	88.68 (10)
Al4—Fe3—Al2^xi	112.10 (9)	Al5^ix—Al4—Al1	129.66 (12)
Al1^viii—Fe3—Al2^xi	66.71 (9)	Fe3—Al4—Al6	137.69 (12)
Al1ⁱⁱⁱ—Fe3—Al2^xi	113.29 (9)	Fe1—Al4—Al6	54.61 (8)
Al5^ix—Fe3—Al2^xi	64.81 (8)	Fe2^iv—Al4—Al6	94.94 (10)
Al5^x—Fe3—Al2^xi	115.19 (8)	Al4B^iv—Al4—Al6	61.67 (8)
Al4^vii—Fe3—Al2ⁱ	112.10 (9)	Fe4A^iv—Al4—Al6	61.67 (8)
Al4—Fe3—Al2ⁱ	67.90 (9)	Fe2^xi—Al4—Al6	101.58 (11)
Al1^viii—Fe3—Al2ⁱ	113.29 (9)	Al5^ix—Al4—Al6	149.51 (14)
Al1ⁱⁱⁱ—Fe3—Al2ⁱ	66.71 (9)	Al1—Al4—Al6	65.92 (10)
Al5^ix—Fe3—Al2ⁱ	115.19 (8)	Fe3—Al4—Al2ⁱ	58.12 (7)
Al5^x—Fe3—Al2ⁱ	64.81 (8)	Fe1—Al4—Al2ⁱ	55.56 (8)
Al2^xi—Fe3—Al2ⁱ	180.00 (12)	Fe2^iv—Al4—Al2ⁱ	146.64 (13)
Al4^vii—Fe3—Fe2ⁱ	58.38 (7)	Al4B^iv—Al4—Al2ⁱ	104.60 (11)
Al4—Fe3—Fe2ⁱ	121.62 (7)	Fe4A^iv—Al4—Al2ⁱ	104.60 (11)
Al1^viii—Fe3—Fe2ⁱ	122.25 (7)	Fe2^xi—Al4—Al2ⁱ	121.01 (11)
Al1ⁱⁱⁱ—Fe3—Fe2ⁱ	57.75 (7)	Al5^ix—Al4—Al2ⁱ	104.09 (12)
Al5^ix—Fe3—Fe2ⁱ	122.43 (6)	Al1—Al4—Al2ⁱ	58.91 (9)
Al5^x—Fe3—Fe2ⁱ	57.57 (6)	Al6—Al4—Al2ⁱ	106.14 (11)
Al2^xi—Fe3—Fe2ⁱ	122.82 (7)	Fe3—Al4—Al6ⁱⁱⁱ	103.16 (10)
Al2ⁱ—Fe3—Fe2ⁱ	57.18 (7)	Fe1—Al4—Al6ⁱⁱⁱ	99.66 (10)
Al4^vii—Fe3—Fe2^xi	121.62 (7)	Fe2^iv—Al4—Al6ⁱⁱⁱ	52.71 (8)
Al4—Fe3—Fe2^xi	58.38 (7)	Al4B^iv—Al4—Al6ⁱⁱⁱ	56.36 (8)
Al1^viii—Fe3—Fe2^xi	57.75 (7)	Fe4A^iv—Al4—Al6ⁱⁱⁱ	56.36 (8)
Al1ⁱⁱⁱ—Fe3—Fe2^xi	122.25 (7)	Fe2^xi—Al4—Al6ⁱⁱⁱ	116.76 (11)
Al5^ix—Fe3—Fe2^xi	57.57 (6)	Al5^ix—Al4—Al6ⁱⁱⁱ	63.31 (9)
Al5^x—Fe3—Fe2^xi	122.43 (6)	Al1—Al4—Al6ⁱⁱⁱ	150.96 (13)
Al2^xi—Fe3—Fe2^xi	57.18 (7)	Al6—Al4—Al6ⁱⁱⁱ	117.77 (12)
Al2ⁱ—Fe3—Fe2^xi	122.82 (7)	Al2ⁱ—Al4—Al6ⁱⁱⁱ	94.19 (11)
Fe2ⁱ—Fe3—Fe2^xi	180.00 (6)	Fe3—Al4—Al5	122.19 (11)
Al4^iv—Fe4A—Al4B^iv	111.36 (10)	Fe1—Al4—Al5	112.15 (11)
Al4^iv—Fe4A—Fe4A^iv	111.36 (10)	Fe2^iv—Al4—Al5	54.50 (8)
Al4B^iv—Fe4A—Fe4A^iv	0.00 (4)	Al4B^iv—Al4—Al5	81.16 (9)
Al4^iv—Fe4A—Al6	146.77 (11)	Fe4A^iv—Al4—Al5	81.16 (9)
Al4B^iv—Fe4A—Al6	65.59 (9)	Fe2^xi—Al4—Al5	56.18 (8)
Fe4A^iv—Fe4A—Al6	65.59 (9)	Al5^ix—Al4—Al5	91.98 (11)
Al4^iv—Fe4A—Al2	102.32 (10)	Al1—Al4—Al5	99.75 (11)
Al4B^iv—Fe4A—Al2	100.08 (10)	Al6—Al4—Al5	57.78 (9)
Fe4A^iv—Fe4A—Al2	100.08 (10)	Al2ⁱ—Al4—Al5	158.44 (12)
Al6—Fe4A—Al2	110.84 (10)	Al6ⁱⁱⁱ—Al4—Al5	105.98 (11)
Al4^iv—Fe4A—Al6^v	68.78 (9)	Fe2^iv—Al5—Fe3^xiv	64.62 (7)
Al4B^iv—Fe4A—Al6^v	154.49 (12)	Fe2^iv—Al5—Fe2^v	144.83 (12)
Fe4A^iv—Fe4A—Al6^v	154.49 (12)	Fe3^xiv—Al5—Fe2^v	124.31 (10)
Al6—Fe4A—Al6^v	99.76 (9)	Fe2^iv—Al5—Al5^xiii	124.33 (16)
Al2—Fe4A—Al6^v	104.80 (10)	Fe3^xiv—Al5—Al5^xiii	159.69 (16)
Al4^iv—Fe4A—Fe1	153.79 (9)	Fe2^v—Al5—Al5^xiii	60.87 (10)
Al4B^iv—Fe4A—Fe1	62.18 (6)	Fe2^iv—Al5—Fe2^xi	76.11 (8)
Fe4A^iv—Fe4A—Fe1	62.18 (6)	Fe3^xiv—Al5—Fe2^xi	112.35 (10)
Al6—Fe4A—Fe1	56.93 (7)	Fe2^v—Al5—Fe2^xi	119.71 (10)
Al2—Fe4A—Fe1	57.29 (7)	Al5^xiii—Al5—Fe2^xi	58.84 (10)
Al6^v—Fe4A—Fe1	128.85 (9)	Fe2^iv—Al5—Al4^ix	57.99 (8)
Al4^iv—Fe4A—Al3	129.00 (10)	Fe3^xiv—Al5—Al4^ix	55.80 (7)
Al4B^iv—Fe4A—Al3	119.52 (10)	Fe2^v—Al5—Al4^ix	157.15 (13)
Fe4A^iv—Fe4A—Al3	119.52 (10)	Al5^xiii—Al5—Al4^ix	110.96 (14)
Al6—Fe4A—Al3	66.03 (10)	Fe2^xi—Al5—Al4^ix	56.84 (8)
Al2—Fe4A—Al3	66.64 (9)	Fe2^iv—Al5—Al2^iv	57.18 (8)
Al6^v—Fe4A—Al3	67.04 (9)	Fe3^xiv—Al5—Al2^iv	57.96 (8)
Fe1—Fe4A—Al3	61.90 (7)	Fe2^v—Al5—Al2^iv	96.60 (10)
Al4^iv—Fe4A—Fe2	58.31 (7)	Al5^xiii—Al5—Al2^iv	142.15 (17)
Al4B^iv—Fe4A—Fe2	148.00 (10)	Fe2^xi—Al5—Al2^iv	132.27 (12)
Fe4A^iv—Fe4A—Fe2	148.00 (10)	Al4^ix—Al5—Al2^iv	100.36 (11)
Al6—Fe4A—Fe2	140.96 (9)	Fe2^iv—Al5—Al6	94.73 (10)
Al2—Fe4A—Fe2	58.24 (7)	Fe3^xiv—Al5—Al6	134.47 (11)
Al6^v—Fe4A—Fe2	55.30 (7)	Fe2^v—Al5—Al6	53.55 (8)
Fe1—Fe4A—Fe2	112.30 (6)	Al5^xiii—Al5—Al6	65.53 (12)
Al3—Fe4A—Fe2	75.97 (7)	Fe2^xi—Al5—Al6	99.80 (10)
Al4^iv—Fe4A—Fe1^iv	57.78 (7)	Al4^ix—Al5—Al6	145.98 (13)
Al4B^iv—Fe4A—Fe1^iv	60.25 (6)	Al2^iv—Al5—Al6	76.62 (10)
Fe4A^iv—Fe4A—Fe1^iv	60.25 (6)	Fe2^iv—Al5—Al1^xiii	117.76 (11)
Al6—Fe4A—Fe1^iv	98.11 (9)	Fe3^xiv—Al5—Al1^xiii	55.49 (7)
Al2—Fe4A—Fe1^iv	134.23 (9)	Fe2^v—Al5—Al1^xiii	87.27 (10)
Al6^v—Fe4A—Fe1^iv	104.21 (8)	Al5^xiii—Al5—Al1^xiii	108.39 (14)
Fe1—Fe4A—Fe1^iv	122.43 (6)	Fe2^xi—Al5—Al1^xiii	111.13 (10)
Al3—Fe4A—Fe1^iv	158.86 (9)	Al4^ix—Al5—Al1^xiii	74.92 (10)
Fe2—Fe4A—Fe1^iv	115.90 (6)	Al2^iv—Al5—Al1^xiii	99.67 (11)
Al4^iv—Fe4A—Al3^v	80.21 (9)	Al6—Al5—Al1^xiii	139.10 (12)
Al4B^iv—Fe4A—Al3^v	89.83 (10)	Fe2^iv—Al5—Al1^xiv	113.68 (10)
Fe4A^iv—Fe4A—Al3^v	89.83 (10)	Fe3^xiv—Al5—Al1^xiv	69.98 (8)
Al6—Fe4A—Al3^v	66.91 (9)	Fe2^v—Al5—Al1^xiv	55.20 (8)
Al2—Fe4A—Al3^v	167.89 (10)	Al5^xiii—Al5—Al1^xiv	115.17 (15)
Al6^v—Fe4A—Al3^v	64.80 (9)	Fe2^xi—Al5—Al1^xiv	169.12 (12)
Fe1—Fe4A—Al3^v	123.39 (8)	Al4^ix—Al5—Al1^xiv	123.29 (12)
Al3—Fe4A—Al3^v	102.44 (9)	Al2^iv—Al5—Al1^xiv	58.36 (9)
Fe2—Fe4A—Al3^v	115.34 (8)	Al6—Al5—Al1^xiv	84.52 (10)
Fe1^iv—Fe4A—Al3^v	57.11 (7)	Al1^xiii—Al5—Al1^xiv	60.75 (11)
Al4^iv—Fe4A—Al6^iv	64.08 (9)	Fe2^iv—Al5—Al6^xiii	115.05 (11)
Al4B^iv—Fe4A—Al6^iv	57.29 (8)	Fe3^xiv—Al5—Al6^xiii	99.56 (10)
Fe4A^iv—Fe4A—Al6^iv	57.29 (8)	Fe2^v—Al5—Al6^xiii	97.69 (10)
Al6—Fe4A—Al6^iv	122.88 (8)	Al5^xiii—Al5—Al6^xiii	60.34 (11)
Al2—Fe4A—Al6^iv	80.37 (10)	Fe2^xi—Al5—Al6^xiii	51.45 (7)
Al6^v—Fe4A—Al6^iv	132.51 (12)	Al4^ix—Al5—Al6^xiii	61.79 (10)
Fe1—Fe4A—Al6^iv	94.23 (8)	Al2^iv—Al5—Al6^xiii	157.50 (13)
Al3—Fe4A—Al6^iv	146.09 (11)	Al6—Al5—Al6^xiii	125.87 (10)
Fe2—Fe4A—Al6^iv	93.69 (8)	Al1^xiii—Al5—Al6^xiii	63.85 (9)
Fe1^iv—Fe4A—Al6^iv	53.98 (7)	Al1^xiv—Al5—Al6^xiii	118.03 (12)
Al3^v—Fe4A—Al6^iv	111.08 (10)	Fe2^iv—Al5—Al4	53.78 (7)
Fe3^xii—Al1—Fe2ⁱⁱ	65.57 (7)	Fe3^xiv—Al5—Al4	118.38 (10)
Fe3^xii—Al1—Fe1	142.88 (12)	Fe2^v—Al5—Al4	107.85 (10)
Fe2ⁱⁱ—Al1—Fe1	127.57 (11)	Al5^xiii—Al5—Al4	72.78 (12)
Fe3^xii—Al1—Al2ⁱ	159.76 (13)	Fe2^xi—Al5—Al4	53.52 (7)
Fe2ⁱⁱ—Al1—Al2ⁱ	97.64 (11)	Al4^ix—Al5—Al4	88.02 (11)
Fe1—Al1—Al2ⁱ	56.17 (8)	Al2^iv—Al5—Al4	88.07 (10)
Fe3^xii—Al1—Al4	130.20 (12)	Al6—Al5—Al4	58.18 (9)
Fe2ⁱⁱ—Al1—Al4	153.45 (13)	Al1^xiii—Al5—Al4	162.23 (12)
Fe1—Al1—Al4	56.25 (8)	Al1^xiv—Al5—Al4	135.69 (12)
Al2ⁱ—Al1—Al4	61.38 (10)	Al6^xiii—Al5—Al4	103.88 (10)
Fe3^xii—Al1—Al2ⁱⁱ	57.89 (8)	Fe2^v—Al6—Fe1	163.59 (13)
Fe2ⁱⁱ—Al1—Al2ⁱⁱ	56.74 (8)	Fe2^v—Al6—Fe4A	131.81 (12)
Fe1—Al1—Al2ⁱⁱ	97.86 (10)	Fe1—Al6—Fe4A	62.92 (8)
Al2ⁱ—Al1—Al2ⁱⁱ	123.56 (14)	Fe2^v—Al6—Al4B^v	63.71 (8)
Al4—Al1—Al2ⁱⁱ	147.57 (13)	Fe1—Al6—Al4B^v	119.41 (12)
Fe3^xii—Al1—Al5^xiii	57.24 (7)	Fe4A—Al6—Al4B^v	80.24 (9)
Fe2ⁱⁱ—Al1—Al5^xiii	120.34 (11)	Fe2^v—Al6—Fe4A^v	63.71 (8)
Fe1—Al1—Al5^xiii	108.61 (11)	Fe1—Al6—Fe4A^v	119.41 (12)
Al2ⁱ—Al1—Al5^xiii	132.84 (13)	Fe4A—Al6—Fe4A^v	80.24 (9)
Al4—Al1—Al5^xiii	73.30 (10)	Al4B^v—Al6—Fe4A^v	0.00 (7)
Al2ⁱⁱ—Al1—Al5^xiii	101.46 (11)	Fe2^v—Al6—Al4B^iv	130.43 (13)
Fe3^xii—Al1—Al1^viii	70.68 (10)	Fe1—Al6—Al4B^iv	61.09 (7)
Fe2ⁱⁱ—Al1—Al1^viii	86.51 (12)	Fe4A—Al6—Al4B^iv	57.12 (8)
Fe1—Al1—Al1^viii	136.58 (16)	Al4B^v—Al6—Al4B^iv	132.51 (12)
Al2ⁱ—Al1—Al1^viii	98.25 (14)	Fe4A^v—Al6—Al4B^iv	132.51 (12)
Al4—Al1—Al1^viii	81.18 (12)	Fe2^v—Al6—Fe4A^iv	130.43 (13)
Al2ⁱⁱ—Al1—Al1^viii	125.06 (15)	Fe1—Al6—Fe4A^iv	61.09 (7)
Al5^xiii—Al1—Al1^viii	60.79 (11)	Fe4A—Al6—Fe4A^iv	57.12 (8)
Fe3^xii—Al1—Al5^x	101.39 (10)	Al4B^v—Al6—Fe4A^iv	132.51 (12)
Fe2ⁱⁱ—Al1—Al5^x	56.36 (8)	Fe4A^v—Al6—Fe4A^iv	132.51 (12)
Fe1—Al1—Al5^x	114.49 (11)	Al4B^iv—Al6—Fe4A^iv	0.00 (8)
Al2ⁱ—Al1—Al5^x	58.63 (9)	Fe2^v—Al6—Al5	58.42 (8)
Al4—Al1—Al5^x	97.31 (11)	Fe1—Al6—Al5	120.24 (12)
Al2ⁱⁱ—Al1—Al5^x	112.35 (12)	Fe4A—Al6—Al5	130.77 (13)
Al5^xiii—Al1—Al5^x	119.25 (11)	Al4B^v—Al6—Al5	120.28 (12)
Al1^viii—Al1—Al5^x	58.46 (10)	Fe4A^v—Al6—Al5	120.28 (12)
Fe3^xii—Al1—Al3ⁱⁱ	117.23 (11)	Al4B^iv—Al6—Al5	80.89 (10)
Fe2ⁱⁱ—Al1—Al3ⁱⁱ	73.09 (9)	Fe4A^iv—Al6—Al5	80.89 (10)
Fe1—Al1—Al3ⁱⁱ	54.93 (8)	Fe2^v—Al6—Al3	117.60 (12)
Al2ⁱ—Al1—Al3ⁱⁱ	64.40 (10)	Fe1—Al6—Al3	60.90 (9)
Al4—Al1—Al3ⁱⁱ	107.69 (11)	Fe4A—Al6—Al3	58.19 (8)
Al2ⁱⁱ—Al1—Al3ⁱⁱ	60.28 (9)	Al4B^v—Al6—Al3	58.92 (9)
Al5^xiii—Al1—Al3ⁱⁱ	148.66 (13)	Fe4A^v—Al6—Al3	58.92 (9)
Al1^viii—Al1—Al3ⁱⁱ	150.27 (16)	Al4B^iv—Al6—Al3	106.29 (11)
Al5^x—Al1—Al3ⁱⁱ	91.95 (11)	Fe4A^iv—Al6—Al3	106.29 (11)
Fe1—Al2—Fe1ⁱ	67.53 (8)	Al5—Al6—Al3	170.99 (13)
Fe1—Al2—Fe2	120.40 (11)	Fe2^v—Al6—Al4	117.73 (12)
Fe1ⁱ—Al2—Fe2	171.39 (13)	Fe1—Al6—Al4	56.49 (8)
Fe1—Al2—Fe3^vi	169.16 (13)	Fe4A—Al6—Al4	102.91 (11)
Fe1ⁱ—Al2—Fe3^vi	107.18 (11)	Al4B^v—Al6—Al4	171.06 (13)
Fe2—Al2—Fe3^vi	64.41 (6)	Fe4A^v—Al6—Al4	171.06 (13)
Fe1—Al2—Fe4A	61.99 (8)	Al4B^iv—Al6—Al4	54.25 (8)
Fe1ⁱ—Al2—Fe4A	126.37 (11)	Fe4A^iv—Al6—Al4	54.25 (8)
Fe2—Al2—Fe4A	62.24 (8)	Al5—Al6—Al4	64.04 (9)
Fe3^vi—Al2—Fe4A	125.53 (10)	Al3—Al6—Al4	115.44 (12)
Fe1—Al2—Al1ⁱ	110.81 (11)	Fe2^v—Al6—Al3^v	74.84 (9)
Fe1ⁱ—Al2—Al1ⁱ	57.87 (9)	Fe1—Al6—Al3^v	120.98 (11)
Fe2—Al2—Al1ⁱ	118.37 (11)	Fe4A—Al6—Al3^v	58.49 (8)
Fe3^vi—Al2—Al1ⁱ	71.80 (9)	Al4B^v—Al6—Al3^v	56.99 (8)
Fe4A—Al2—Al1ⁱ	127.03 (13)	Fe4A^v—Al6—Al3^v	56.99 (8)
Fe1—Al2—Al5^iv	133.57 (13)	Al4B^iv—Al6—Al3^v	81.51 (9)
Fe1ⁱ—Al2—Al5^iv	120.52 (12)	Fe4A^iv—Al6—Al3^v	81.51 (9)
Fe2—Al2—Al5^iv	57.41 (8)	Al5—Al6—Al3^v	93.75 (11)
Fe3^vi—Al2—Al5^iv	57.22 (7)	Al3—Al6—Al3^v	92.72 (11)
Fe4A—Al2—Al5^iv	84.90 (10)	Al4—Al6—Al3^v	131.80 (13)
Al1ⁱ—Al2—Al5^iv	63.00 (10)

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

Experimental details

Crystal data
Chemical formula	Fe_6.41Al_12.59
M_r	697.68
Crystal system, space group	Triclinic, P1
Temperature (K)	296
a, b, c (Å)	4.8745 (6), 6.4545 (8), 8.7361 (10)
α, β, γ (°)	87.930 (9), 74.396 (9), 83.062 (9)
V (Å³)	262.79 (5)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	9.61
Crystal size (mm)	0.04 × 0.03 × 0.02

Data collection
Diffractometer	Bruker Kappa APEXII CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2004)
T_min, T_max	0.715, 0.825
No. of measured, independent and observed [I > 2σ(I)] reflections	4139, 1560, 1004
R_int	0.043
(sin θ/λ)_max (Å⁻¹)	0.708

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.052, 0.136, 1.05
No. of reflections	1560
No. of parameters	90
Δρ_max, Δρ_min (e Å⁻³)	1.71, −1.10

Computer programs: APEX2 (Bruker, 2004), SAINT (Bruker, 2004), SHELXTL (Version 6.12; Sheldrick, 2008), DIAMOND (Brandenburg, 1999).

Selected bond lengths (Å) top

Fe1—Fe4A	2.6057 (18)	Fe4A—Al4ⁱⁱⁱ	2.532 (3)
Fe2—Al6ⁱ	2.424 (3)	Fe4A—Fe4Aⁱⁱⁱ	2.533 (3)
Fe2—Fe3ⁱⁱ	2.7258 (13)	Al5—Al5^iv	2.606 (5)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, y, z+1; (iii) −x, −y+1, −z+1; (iv) −x+1, −y+1, −z.

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