Atomic structure solution of the complex quasicrystal approximant Al77Rh15Ru8 from electron diffraction data

Samuha, S.; Mugnaioli, E.; Grushko, B.; Kolb, U.; Meshi, L.

doi:10.1107/S2052520614022033

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Atomic structure solution of the complex quasicrystal approximant Al₇₇Rh₁₅Ru₈ from electron diffraction data

S. Samuha, E. Mugnaioli, B. Grushko, U. Kolb and L. Meshi

The crystal structure of the novel Al₇₇Rh₁₅Ru₈ phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al₇₇Rh₁₅Ru₈ E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε₆-phase formed in Al–Rh–Ru at close compositions.

Keywords: icosahedral and decagonal quasicrystals; electron diffraction tomography; modern direct methods.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520614022033/wf5113sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520614022033/wf5113Isup2.hkl Contains datablock I

CCDC reference: 1027824

Computing details top

Data collection: ADT module; cell refinement: ADT3D; data reduction: own developed routines; program(s) used to solve structure: MDM inplemented in SIR2014; program(s) used to refine structure: SHELXL2013 (Sheldrick, 2013).

Figures top

(I) top

Crystal data top

Al₄₆Ru₁₄	V = 7582 (30) Å³
M_r = 2656.11	Z = 8
?, ?	F(000) = 3233
a = 23.40 (5) Å	D_x = 4.654 Mg m⁻³
b = 16.20 (4) Å	? radiation, λ = 0.0197 Å
c = 20.00 (5) Å	µ = 0.02 mm⁻¹
α = 90°	T = 293 K
β = 90°	Nanocrystal
γ = 90°	× × mm

Data collection top

FEI Tecnai F30 ST diffractometer	θ_max = 0.6°, θ_min = 0.04°
electron precession and ADT scans	h = ?→?
3851 independent reflections	k = ?→?
3433 reflections with I > 2σ(I)	l = ?→?

Refinement top

Refinement on F²	269 parameters
Least-squares matrix: full	0 restraints
R[F² > 2σ(F²)] = 0.322	w = 1/[σ²(F_o²) + (0.2P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.634	(Δ/σ)_max = 0.217
S = 2.11	Δρ_max = 0.69 e Å⁻³
3851 reflections	Δρ_min = −1.19 e Å⁻³

Crystal data top

Al₄₆Ru₁₄	γ = 90°
M_r = 2656.11	V = 7582 (30) Å³
?, ?	Z = 8
a = 23.40 (5) Å	? radiation, λ = 0.0197 Å
b = 16.20 (4) Å	µ = 0.02 mm⁻¹
c = 20.00 (5) Å	T = 293 K
α = 90°	× × mm
β = 90°

Data collection top

FEI Tecnai F30 ST diffractometer	3433 reflections with I > 2σ(I)
3851 independent reflections	θ_max = 0.6°

Refinement top

R[F² > 2σ(F²)] = 0.322	0 restraints
wR(F²) = 0.634	(Δ/σ)_max = 0.217
S = 2.11	Δρ_max = 0.69 e Å⁻³
3851 reflections	Δρ_min = −1.19 e Å⁻³
269 parameters

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.

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

	x	y	z	U_iso*/U_eq
Ru1	0.7509 (5)	0.7500	0.4039 (6)	0.043 (3)*
Ru2	0.9381 (4)	0.7500	0.0931 (5)	0.025 (3)*
Ru3	0.7525 (6)	0.7500	−0.2131 (7)	0.055 (4)*
Ru4	0.7500	0.5000	0.4046 (6)	0.055 (4)*
Ru5	0.9468 (5)	0.2500	0.0900 (6)	0.045 (4)*
Ru6	0.8039 (4)	0.6199 (6)	0.5972 (4)	0.050 (3)*
Ru7	0.8882 (4)	0.1315 (6)	−0.0995 (4)	0.047 (3)*
Ru8	0.8862 (3)	0.3807 (5)	0.2843 (4)	0.036 (2)*
Ru9	0.7500	0.5000	−0.2174 (5)	0.023 (3)*
Ru10	0.9387 (4)	0.4987 (7)	0.0974 (4)	0.051 (3)*
Ru11	0.8042 (3)	0.6190 (5)	0.2130 (4)	0.035 (2)*
Ru12	0.9193 (4)	0.6189 (6)	0.4039 (4)	0.044 (3)*
Ru13	0.8850 (4)	0.3827 (6)	0.5223 (5)	0.057 (3)*
Ru14	1.0600 (5)	0.7500	0.2887 (5)	0.033 (3)*
Ru15	0.9441 (4)	0.5014 (6)	0.7053 (4)	0.043 (2)*
Ru16	0.7500	0.5000	0.0283 (7)	0.054 (4)*
Ru17	0.7501 (5)	0.7500	0.0173 (6)	0.037 (3)*
Ru18	1.0547 (5)	0.2500	0.2830 (6)	0.049 (4)*
Ru19	0.8885 (4)	0.6578 (7)	−0.0928 (4)	0.055 (3)*
Al1	0.9215 (10)	0.6130 (16)	0.0138 (12)	0.053 (7)*
Al2	1.0258 (12)	0.2500	0.3979 (13)	0.022 (7)*
Al3	0.4899 (9)	0.6177 (13)	0.0968 (9)	0.028 (6)*
Al4	0.4789 (7)	0.5993 (11)	0.4127 (7)	0.006 (4)*
Al5	0.8080 (8)	0.6175 (13)	−0.1675 (10)	0.027 (5)*
Al6	0.9656 (11)	0.7500	−0.0268 (13)	0.021 (7)*
Al7	0.7861 (16)	0.7500	0.5261 (19)	0.061 (11)*
Al8	0.7777 (17)	0.7500	0.278 (2)	0.067 (12)*
Al9	0.9045 (9)	0.3740 (15)	0.1615 (11)	0.041 (6)*
Al10	0.6598 (13)	0.7500	0.0959 (13)	0.028 (8)*
Al11	0.8986 (11)	0.6269 (18)	0.1543 (13)	0.062 (8)*
Al12	0.8638 (14)	0.7500	0.4003 (15)	0.041 (9)*
Al13	0.6850 (13)	0.625 (2)	−0.1760 (15)	0.074 (9)*
Al14	0.7500	0.5000	0.1742 (16)	0.040 (9)*
Al15	0.7970 (19)	0.7500	−0.096 (2)	0.076 (14)*
Al16	0.8832 (12)	0.5123 (19)	−0.0898 (13)	0.066 (9)*
Al17	0.968 (3)	0.7500	0.231 (3)	0.12 (2)*
Al18	0.5865 (8)	0.6158 (12)	0.0298 (9)	0.023 (5)*
Al19	0.8402 (9)	0.5027 (14)	0.7200 (10)	0.031 (5)*
Al20	0.5709 (18)	0.7500	0.238 (2)	0.080 (13)*
Al21	1.0274 (13)	0.2500	0.1550 (15)	0.036 (8)*
Al22	0.7583 (11)	0.6350 (19)	0.1085 (12)	0.059 (8)*
Al23	0.8200 (17)	0.7500	0.151 (2)	0.070 (12)*
Al24	0.8091 (13)	0.7500	0.6589 (15)	0.039 (9)*
Al25	0.6977 (9)	0.6248 (14)	−0.0198 (10)	0.033 (6)*
Al26	0.7502 (8)	0.6276 (13)	0.7071 (9)	0.029 (5)*
Al27	0.650 (2)	0.7500	0.322 (3)	0.104 (17)*
Al28	0.5782 (10)	0.6654 (17)	0.4054 (10)	0.044 (7)*
Al29	0.7021 (13)	0.671 (2)	0.5908 (14)	0.076 (9)*
Al30	0.9340 (13)	0.2500	−0.0472 (15)	0.034 (8)*
Al31	0.9394 (10)	0.5065 (15)	0.4799 (11)	0.042 (6)*
Al32	0.8848 (14)	0.658 (2)	0.5197 (16)	0.091 (10)*
Al33	0.8904 (9)	0.6648 (15)	0.2906 (10)	0.037 (6)*
Al34	0.5074 (8)	0.6392 (13)	0.2917 (9)	0.023 (5)*
Al35	0.4230 (8)	0.6116 (13)	0.2148 (10)	0.029 (5)*
Al36	0.8993 (9)	0.6372 (16)	0.6555 (11)	0.042 (6)*
Al37	0.8576 (10)	0.7500	0.0167 (13)	0.017 (7)*
Al38	1.0096 (12)	0.6251 (18)	0.1067 (13)	0.062 (8)*
Al39	1.0000	0.5000	0.0000	0.017 (7)*
Al40	0.9805 (10)	0.4925 (16)	0.2017 (12)	0.051 (7)*
Al41	0.5876 (14)	0.7500	0.5804 (16)	0.046 (9)*
Al42	1.0014 (11)	0.6425 (17)	0.4744 (12)	0.057 (7)*
Al43	0.6840 (12)	0.7500	−0.0920 (13)	0.027 (8)*
Al44	0.7500	0.5000	−0.1019 (15)	0.043 (9)*
Al45	0.6566 (17)	0.7500	0.4727 (19)	0.068 (12)*
Al46	1.0851 (18)	0.7500	0.172 (2)	0.075 (13)*
Al47	0.8861 (10)	0.3801 (16)	0.6606 (12)	0.046 (7)*
Al48	0.7018 (13)	0.665 (2)	0.2183 (15)	0.087 (10)*
Al49	0.9979 (14)	0.631 (2)	0.3181 (16)	0.090 (10)*
Al50	0.8083 (15)	0.608 (2)	−0.0211 (17)	0.097 (11)*
Al51	0.8777 (16)	0.502 (2)	0.5877 (16)	0.097 (12)*
Al52	0.9345 (18)	0.489 (3)	0.348 (2)	0.128 (15)*
Al53	0.669 (2)	0.7500	0.708 (2)	0.087 (15)*
Al54	0.8414 (11)	0.5009 (17)	0.0792 (12)	0.057 (7)*
Al55	0.8673 (14)	0.503 (2)	0.2198 (16)	0.090 (11)*
Al56	0.7500	0.5000	0.622 (2)	0.088 (15)*
Al57	1.1382 (15)	0.2500	0.2064 (18)	0.054 (10)*
Al58	0.0809 (18)	0.905 (3)	0.214 (2)	0.129 (15)*
Al59	0.9705 (14)	0.7500	0.3914 (16)	0.045 (9)*

Bond lengths (Å) top

Ru1—Al7	2.58 (4)	Al11—Al38	2.77 (4)
Ru1—Al8	2.60 (4)	Al11—Al33	2.80 (3)
Ru1—Al45	2.60 (4)	Al11—Al54	2.87 (4)
Ru1—Al12	2.64 (4)	Al12—Ru12ⁱ	2.49 (2)
Ru1—Al27	2.87 (5)	Al12—Al59	2.50 (5)
Ru2—Al37	2.42 (3)	Al12—Al33	2.67 (3)
Ru2—Al6	2.48 (3)	Al12—Al33ⁱ	2.67 (3)
Ru2—Al11ⁱ	2.52 (3)	Al12—Al32	2.85 (4)
Ru2—Al11	2.52 (3)	Al12—Al32ⁱ	2.85 (4)
Ru2—Al38	2.64 (3)	Al13—Ru7^xx	2.30 (3)
Ru2—Al38ⁱ	2.64 (3)	Al13—Al58^xix	2.59 (5)
Ru2—Al1ⁱ	2.75 (3)	Al13—Al43	2.64 (3)
Ru2—Al1	2.75 (3)	Al13—Al26ⁱⁱ	2.79 (3)
Ru2—Al17	2.84 (6)	Al14—Ru11^v	2.433 (14)
Ru3—Al53ⁱⁱ	2.51 (5)	Al14—Al22	2.56 (3)
Ru3—Al26ⁱⁱ	2.55 (2)	Al14—Al22^v	2.56 (3)
Ru3—Al26ⁱⁱⁱ	2.55 (2)	Al15—Al5ⁱ	2.59 (3)
Ru3—Al15	2.56 (4)	Al15—Ru19ⁱ	2.61 (4)
Ru3—Al57^iv	2.56 (4)	Al15—Al43	2.65 (5)
Ru3—Al5	2.67 (2)	Al15—Al57^iv	2.68 (5)
Ru3—Al5ⁱ	2.67 (2)	Al15—Al37	2.67 (5)
Ru3—Al13	2.68 (3)	Al15—Al50ⁱ	2.76 (4)
Ru3—Al13ⁱ	2.68 (3)	Al15—Al50	2.76 (4)
Ru3—Al24ⁱⁱ	2.88 (3)	Al16—Ru7^vii	2.34 (3)
Ru5—Al21	2.29 (3)	Al16—Al50	2.72 (5)
Ru5—Al6^iv	2.41 (3)	Al17—Al33	2.58 (5)
Ru5—Al10^v	2.50 (3)	Al17—Al33ⁱ	2.58 (5)
Ru5—Al3^v	2.61 (2)	Al17—Al49	2.69 (5)
Ru5—Al3^vi	2.61 (2)	Al17—Al49ⁱ	2.69 (5)
Ru5—Al18^vi	2.60 (2)	Al18—Ru10^v	2.37 (2)
Ru5—Al18^v	2.60 (2)	Al18—Ru5^v	2.60 (2)
Ru5—Al9	2.66 (2)	Al18—Al9^v	2.65 (3)
Ru5—Al9^vii	2.66 (2)	Al18—Ru7^xx	2.67 (2)
Ru5—Al30	2.76 (3)	Al18—Al30^v	2.71 (3)
Ru6—Al56	2.370 (15)	Al18—Al54^v	2.72 (3)
Ru6—Al24	2.445 (19)	Al18—Al25	2.79 (3)
Ru6—Al29	2.52 (3)	Al18—Al39^v	2.82 (2)
Ru6—Al26	2.54 (2)	Al19—Ru9^xxi	2.45 (2)
Ru6—Al32	2.53 (3)	Al19—Al47	2.55 (3)
Ru6—Al36	2.53 (2)	Al19—Al58^xiv	2.77 (5)
Ru6—Al7	2.58 (2)	Al19—Al51	2.79 (4)
Ru6—Al51	2.58 (4)	Al20—Al27	2.51 (7)
Ru7—Al13^vi	2.30 (3)	Al20—Ru8^xx	2.52 (3)
Ru7—Al16^vii	2.34 (3)	Al20—Ru8^v	2.52 (3)
Ru7—Al38^viii	2.40 (3)	Al20—Al34	2.57 (4)
Ru7—Al30	2.44 (2)	Al20—Al34ⁱ	2.57 (4)
Ru7—Al58^ix	2.47 (4)	Al20—Al9^v	2.59 (4)
Ru7—Al46^iv	2.48 (3)	Al20—Al9^xx	2.59 (4)
Ru7—Al25^vi	2.57 (2)	Al20—Al21^v	2.83 (5)
Ru7—Al43^v	2.56 (2)	Al21—Al3^vi	2.47 (3)
Ru7—Al18^vi	2.67 (2)	Al21—Al3^v	2.47 (3)
Ru8—Al27^v	2.40 (3)	Al21—Al6^iv	2.57 (4)
Ru8—Al55	2.41 (4)	Al21—Al20^v	2.83 (5)
Ru8—Al52	2.45 (4)	Al21—Al35^v	2.79 (3)
Ru8—Al9	2.49 (2)	Al21—Al35^vi	2.79 (3)
Ru8—Al34^v	2.52 (2)	Al21—Ru19^iv	2.77 (3)
Ru8—Al20^v	2.52 (3)	Al21—Ru19^viii	2.77 (3)
Ru8—Al48^v	2.56 (3)	Al21—Al57	2.79 (5)
Ru8—Al28^v	2.67 (2)	Al22—Al23	2.51 (4)
Ru9—Al44	2.31 (3)	Al22—Al48	2.61 (4)
Ru9—Al19^x	2.45 (2)	Al23—Al22ⁱ	2.51 (4)
Ru9—Al19ⁱⁱ	2.45 (2)	Al23—Ru11ⁱ	2.48 (2)
Ru9—Al5^v	2.54 (2)	Al23—Al11ⁱ	2.71 (4)
Ru9—Al5	2.54 (2)	Al23—Al37	2.83 (5)
Ru9—Al26^x	2.56 (2)	Al24—Ru6ⁱ	2.445 (19)
Ru9—Al26ⁱⁱ	2.56 (2)	Al24—Al26ⁱ	2.60 (3)
Ru9—Al13^v	2.66 (3)	Al24—Al26	2.60 (3)
Ru9—Al13	2.66 (3)	Al24—Al36ⁱ	2.79 (3)
Ru10—Al40	2.31 (3)	Al24—Al36	2.79 (3)
Ru10—Al54	2.30 (3)	Al24—Ru3^xxi	2.88 (3)
Ru10—Al18^v	2.37 (2)	Al25—Al43	2.51 (3)
Ru10—Al39	2.419 (10)	Al25—Ru7^xx	2.57 (2)
Ru10—Al3^v	2.52 (2)	Al25—Al50	2.60 (4)
Ru10—Al9	2.52 (3)	Al26—Ru3^xxi	2.55 (2)
Ru10—Al1	2.53 (3)	Al26—Ru9^xxi	2.56 (2)
Ru10—Al11	2.55 (3)	Al26—Al56	2.67 (4)
Ru10—Al38	2.64 (3)	Al26—Al29	2.68 (3)
Ru11—Al22	2.36 (3)	Al26—Al53	2.74 (4)
Ru11—Al55	2.39 (4)	Al26—Al13^xxi	2.79 (3)
Ru11—Al14	2.433 (14)	Al26—Al5^xxi	2.85 (3)
Ru11—Al23	2.48 (2)	Al27—Ru8^v	2.40 (3)
Ru11—Al11	2.51 (3)	Al27—Ru8^xx	2.40 (3)
Ru11—Al48	2.51 (3)	Al27—Al28ⁱ	2.73 (5)
Ru11—Al8	2.56 (2)	Al27—Al28	2.73 (5)
Ru11—Al33	2.65 (2)	Al27—Al48	2.77 (5)
Ru12—Al52	2.40 (5)	Al27—Al48ⁱ	2.77 (5)
Ru12—Al42	2.41 (3)	Al28—Ru13^v	2.61 (2)
Ru12—Al59	2.45 (2)	Al28—Ru8^v	2.67 (2)
Ru12—Al31	2.42 (3)	Al28—Al45	2.66 (4)
Ru12—Al33	2.48 (2)	Al28—Al28ⁱ	2.74 (5)
Ru12—Al12	2.49 (2)	Al28—Al2^v	2.80 (3)
Ru12—Al49	2.52 (3)	Al28—Al52^v	2.77 (5)
Ru12—Al32	2.53 (3)	Al28—Al34	2.85 (3)
Ru13—Al51	2.34 (4)	Al29—Al29ⁱ	2.57 (7)
Ru13—Al31	2.52 (3)	Al29—Ru13^v	2.60 (3)
Ru13—Al41^v	2.53 (2)	Al29—Al47^v	2.62 (4)
Ru13—Al45^v	2.56 (2)	Al29—Al53	2.77 (5)
Ru13—Al29^v	2.60 (3)	Al29—Al45	2.89 (5)
Ru13—Al28^v	2.61 (2)	Al30—Ru7^vii	2.44 (2)
Ru13—Al42^xi	2.69 (3)	Al30—Al46^iv	2.53 (5)
Ru13—Al47	2.77 (3)	Al30—Al38^iv	2.69 (3)
Ru14—Al46	2.42 (4)	Al30—Al38^viii	2.69 (3)
Ru14—Al49ⁱ	2.48 (4)	Al30—Al18^v	2.71 (3)
Ru14—Al49	2.48 (4)	Al30—Al18^vi	2.71 (3)
Ru14—Al53^xii	2.56 (5)	Al30—Al6^iv	2.78 (4)
Ru14—Al17	2.44 (6)	Al31—Al51	2.59 (4)
Ru14—Al47^xiii	2.66 (3)	Al31—Al42	2.64 (4)
Ru14—Al47^xi	2.66 (3)	Al31—Al52	2.65 (5)
Ru14—Al41^xii	2.70 (3)	Al31—Al4^xii	2.78 (3)
Ru15—Al58^xiv	2.32 (4)	Al32—Al36	2.76 (4)
Ru15—Al19	2.45 (2)	Al32—Al4^xii	2.76 (4)
Ru15—Al35^xii	2.45 (2)	Al32—Al32ⁱ	2.97 (7)
Ru15—Al47	2.55 (3)	Al33—Al49	2.63 (4)
Ru15—Al49^xi	2.58 (4)	Al33—Al33ⁱ	2.76 (5)
Ru15—Al40^xi	2.57 (3)	Al34—Ru18^v	2.32 (2)
Ru15—Al36	2.63 (3)	Al34—Ru8^v	2.52 (2)
Ru15—Al34^xii	2.68 (2)	Al34—Al35	2.54 (3)
Ru15—Al51	2.82 (4)	Al34—Ru15^xviii	2.68 (2)
Ru16—Al54^v	2.37 (3)	Al34—Al36^xviii	2.74 (3)
Ru16—Al54	2.37 (3)	Al34—Al52^v	2.73 (5)
Ru16—Al50	2.43 (4)	Al34—Al40^v	2.81 (3)
Ru16—Al50^v	2.43 (4)	Al35—Ru15^xviii	2.45 (2)
Ru16—Al25	2.55 (2)	Al35—Al57^v	2.66 (3)
Ru16—Al25^v	2.55 (2)	Al35—Ru19^xvii	2.68 (2)
Ru16—Al44	2.60 (3)	Al35—Ru18^v	2.68 (2)
Ru16—Al22	2.72 (3)	Al35—Al36^xviii	2.68 (3)
Ru16—Al22^v	2.72 (3)	Al35—Al21^v	2.79 (3)
Ru16—Al14	2.92 (4)	Al35—Al5^xvii	2.85 (3)
Ru17—Al37	2.52 (3)	Al36—Al4^xii	2.39 (3)
Ru17—Al25ⁱ	2.48 (2)	Al36—Ru18^xi	2.45 (3)
Ru17—Al25	2.48 (2)	Al36—Al51	2.63 (4)
Ru17—Al15	2.52 (4)	Al36—Al35^xii	2.68 (3)
Ru17—Al22ⁱ	2.61 (3)	Al36—Al34^xii	2.74 (3)
Ru17—Al22	2.61 (3)	Al36—Al2^xi	2.75 (3)
Ru17—Al10	2.63 (3)	Al37—Al1ⁱ	2.68 (3)
Ru17—Al43	2.68 (3)	Al37—Al50ⁱ	2.68 (4)
Ru17—Al50	2.78 (4)	Al37—Al50	2.68 (4)
Ru17—Al50ⁱ	2.78 (4)	Al37—Ru19ⁱ	2.75 (2)
Ru18—Al34^vi	2.32 (2)	Al38—Ru7^xxii	2.40 (3)
Ru18—Al34^v	2.32 (2)	Al38—Al30^iv	2.69 (3)
Ru18—Al2	2.39 (3)	Al38—Al58^xxiii	2.76 (5)
Ru18—Al36^xi	2.45 (3)	Al39—Ru10^iv	2.419 (10)
Ru18—Al36^xv	2.45 (3)	Al39—Al1^iv	2.61 (3)
Ru18—Al57	2.48 (4)	Al39—Al3^xvi	2.73 (2)
Ru18—Al21	2.64 (3)	Al39—Al3^v	2.73 (2)
Ru18—Al35^vi	2.68 (2)	Al39—Al18^xvi	2.82 (2)
Ru18—Al35^v	2.68 (2)	Al39—Al18^v	2.82 (2)
Ru19—Al1	2.38 (3)	Al40—Ru15^xi	2.57 (3)
Ru19—Al16	2.36 (3)	Al40—Al55	2.68 (4)
Ru19—Al3^xvi	2.46 (2)	Al40—Al34^v	2.81 (3)
Ru19—Al5	2.49 (2)	Al40—Al3^v	2.84 (3)
Ru19—Al50	2.50 (4)	Al41—Ru13^v	2.53 (2)
Ru19—Al15	2.61 (4)	Al41—Ru13^xx	2.53 (2)
Ru19—Al35^xvi	2.68 (2)	Al41—Al45	2.69 (5)
Ru19—Al6	2.69 (2)	Al41—Ru14^xviii	2.70 (3)
Ru19—Al37	2.75 (2)	Al41—Al47^xx	2.72 (3)
Ru19—Al57^iv	2.79 (3)	Al41—Al47^v	2.72 (3)
Ru19—Al21^iv	2.77 (3)	Al41—Al59^xviii	2.80 (5)
Ru19—Ru19ⁱ	2.99 (2)	Al42—Al4^xii	2.42 (3)
Al1—Al6	2.58 (3)	Al42—Al59	2.51 (4)
Al1—Al39	2.61 (3)	Al42—Ru13^xi	2.69 (3)
Al1—Al37	2.68 (3)	Al43—Al25ⁱ	2.51 (3)
Al1—Al3^xvi	2.73 (3)	Al43—Ru7^xx	2.56 (2)
Al1—Al50	2.74 (4)	Al43—Ru7^v	2.56 (2)
Al1—Al16	2.79 (4)	Al43—Al13ⁱ	2.64 (3)
Al1—Al38	2.78 (4)	Al43—Al46^xvii	2.81 (5)
Al2—Al4^v	2.462 (19)	Al44—Al5^v	2.68 (3)
Al2—Al4^vi	2.462 (19)	Al44—Al50	2.75 (4)
Al2—Al36^xi	2.75 (3)	Al44—Al50^v	2.75 (4)
Al2—Al36^xv	2.75 (3)	Al45—Ru13^xx	2.56 (2)
Al2—Al28^vi	2.80 (3)	Al45—Ru13^v	2.56 (2)
Al2—Al28^v	2.80 (3)	Al45—Al28ⁱ	2.66 (4)
Al3—Ru19^xvii	2.46 (2)	Al45—Al29ⁱ	2.89 (5)
Al3—Al21^v	2.47 (3)	Al46—Ru7^xxii	2.48 (3)
Al3—Ru10^v	2.52 (2)	Al46—Ru7^iv	2.48 (3)
Al3—Ru5^v	2.61 (2)	Al46—Al30^iv	2.53 (5)
Al3—Al6^xvii	2.62 (3)	Al46—Al58^xxiv	2.65 (5)
Al3—Al18	2.63 (3)	Al46—Al58^xxiii	2.65 (5)
Al3—Al39^v	2.73 (2)	Al46—Al43^xvi	2.81 (5)
Al3—Al1^xvii	2.73 (3)	Al47—Al51	2.46 (4)
Al3—Al9^v	2.79 (3)	Al47—Ru14^xi	2.66 (3)
Al3—Al35	2.83 (3)	Al47—Al53^v	2.65 (4)
Al3—Al40^v	2.84 (3)	Al47—Al29^v	2.62 (4)
Al4—Al36^xviii	2.39 (3)	Al47—Al58^xiv	2.65 (5)
Al4—Al42^xviii	2.42 (3)	Al47—Al41^v	2.72 (3)
Al4—Al2^v	2.462 (19)	Al47—Al49^xi	2.75 (4)
Al4—Al28	2.56 (3)	Al48—Ru8^v	2.56 (3)
Al4—Al34	2.59 (2)	Al48—Al48ⁱ	2.75 (7)
Al4—Al31^xviii	2.78 (3)	Al48—Al9^v	2.81 (4)
Al4—Al32^xviii	2.76 (4)	Al49—Al59	2.50 (4)
Al4—Al52^v	2.80 (5)	Al49—Ru15^xi	2.58 (4)
Al5—Al15	2.59 (3)	Al49—Al47^xi	2.75 (4)
Al5—Al57^iv	2.61 (3)	Al49—Al52	2.80 (5)
Al5—Al44	2.68 (3)	Al50—Al54	2.76 (4)
Al5—Al35^xvi	2.85 (3)	Al52—Al34^v	2.73 (5)
Al5—Al26ⁱⁱ	2.85 (3)	Al52—Al4^v	2.80 (5)
Al6—Ru5^iv	2.41 (3)	Al52—Al28^v	2.77 (5)
Al6—Al1ⁱ	2.58 (3)	Al53—Ru3^xxi	2.51 (5)
Al6—Al21^iv	2.57 (4)	Al53—Ru14^xviii	2.56 (5)
Al6—Al3^xvi	2.62 (3)	Al53—Al47^v	2.65 (4)
Al6—Al3^xix	2.62 (3)	Al53—Al47^xx	2.65 (4)
Al6—Ru19ⁱ	2.69 (2)	Al53—Al26ⁱ	2.74 (4)
Al6—Al37	2.67 (4)	Al53—Al29ⁱ	2.77 (5)
Al6—Al30^iv	2.78 (4)	Al54—Al18^v	2.72 (3)
Al7—Ru6ⁱ	2.58 (2)	Al56—Ru6^v	2.370 (15)
Al7—Al29ⁱ	2.68 (4)	Al56—Al26^v	2.67 (4)
Al7—Al29	2.68 (4)	Al57—Ru3^iv	2.56 (4)
Al7—Al32	2.75 (5)	Al57—Al5^iv	2.61 (3)
Al7—Al32ⁱ	2.75 (5)	Al57—Al5^viii	2.61 (3)
Al7—Al24	2.71 (5)	Al57—Al35^vi	2.66 (3)
Al8—Al48	2.54 (5)	Al57—Al35^v	2.66 (3)
Al8—Al48ⁱ	2.54 (5)	Al57—Al15^iv	2.68 (5)
Al8—Ru11ⁱ	2.56 (2)	Al57—Ru19^viii	2.79 (3)
Al8—Al23	2.72 (6)	Al57—Ru19^iv	2.79 (3)
Al9—Al55	2.55 (4)	Al58—Ru15^xxv	2.32 (4)
Al9—Al20^v	2.59 (4)	Al58—Ru7^ix	2.47 (4)
Al9—Al18^v	2.65 (3)	Al58—Al13^xxvi	2.59 (5)
Al9—Al40	2.74 (3)	Al58—Al46^xxvii	2.65 (5)
Al9—Al3^v	2.79 (3)	Al58—Al47^xxv	2.65 (5)
Al9—Al48^v	2.81 (4)	Al58—Al38^xxviii	2.76 (5)
Al9—Al10^v	2.83 (3)	Al58—Al19^xxv	2.77 (5)
Al10—Ru5^v	2.50 (3)	Al59—Ru12ⁱ	2.45 (2)
Al10—Al9^v	2.83 (3)	Al59—Al42ⁱ	2.51 (4)
Al10—Al9^xx	2.83 (3)	Al59—Al49ⁱ	2.50 (4)
Al11—Al55	2.51 (4)	Al59—Al41^xii	2.80 (5)
Al11—Al23	2.71 (4)

Symmetry codes: (i) x, −y+3/2, z; (ii) x, y, z−1; (iii) x, −y+3/2, z−1; (iv) −x+2, −y+1, −z; (v) −x+3/2, −y+1, z; (vi) −x+3/2, y−1/2, z; (vii) x, −y+1/2, z; (viii) −x+2, y−1/2, −z; (ix) −x+1, −y+1, −z; (x) −x+3/2, −y+1, z−1; (xi) −x+2, −y+1, −z+1; (xii) x+1/2, y, −z+1; (xiii) −x+2, y+1/2, −z+1; (xiv) −x+1, y−1/2, −z+1; (xv) −x+2, y−1/2, −z+1; (xvi) x+1/2, y, −z; (xvii) x−1/2, y, −z; (xviii) x−1/2, y, −z+1; (xix) x+1/2, −y+3/2, −z; (xx) −x+3/2, y+1/2, z; (xxi) x, y, z+1; (xxii) −x+2, y+1/2, −z; (xxiii) x+1, −y+3/2, z; (xxiv) x+1, y, z; (xxv) −x+1, y+1/2, −z+1; (xxvi) x−1/2, −y+3/2, −z; (xxvii) x−1, y, z; (xxviii) x−1, −y+3/2, z.

Experimental details

Crystal data
Chemical formula	Al₄₆Ru₁₄
M_r	2656.11
Crystal system, space group	?, ?
Temperature (K)	293
a, b, c (Å)	23.40 (5), 16.20 (4), 20.00 (5)
α, β, γ (°)	90, 90, 90
V (Å³)	7582 (30)
Z	8
Radiation type	?, λ = 0.0197 Å
µ (mm⁻¹)	0.02
Crystal size (mm)	× ×

Data collection
Diffractometer	FEI Tecnai F30 ST diffractometer
Absorption correction	?
No. of measured, independent and observed [I > 2σ(I)] reflections	?, 3851, 3433
R_int	?
θ_max (°)	0.6
(sin θ/λ)_max (Å⁻¹)	0.500

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.322, 0.634, 2.11
No. of reflections	3851
No. of parameters	269
(Δ/σ)_max	0.217
Δρ_max, Δρ_min (e Å⁻³)	0.69, −1.19

Computer programs: ADT module, ADT3D, own developed routines, MDM inplemented in SIR2014, SHELXL2013 (Sheldrick, 2013).

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