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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520614022033/wf5113sup1.cif
Contains datablock I

hkl

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
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
(I) top
Crystal data top
Al46Ru14V = 7582 (30) Å3
Mr = 2656.11Z = 8
?, ?F(000) = 3233
a = 23.40 (5) ÅDx = 4.654 Mg m3
b = 16.20 (4) Å? radiation, λ = 0.0197 Å
c = 20.00 (5) ŵ = 0.02 mm1
α = 90°T = 293 K
β = 90°Nanocrystal
γ = 90° × × mm
Data collection top
FEI Tecnai F30 ST
diffractometer
θmax = 0.6°, θmin = 0.04°
electron precession and ADT scansh = ??
3851 independent reflectionsk = ??
3433 reflections with I > 2σ(I)l = ??
Refinement top
Refinement on F2269 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.322 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.634(Δ/σ)max = 0.217
S = 2.11Δρmax = 0.69 e Å3
3851 reflectionsΔρmin = 1.19 e Å3
Crystal data top
Al46Ru14γ = 90°
Mr = 2656.11V = 7582 (30) Å3
?, ?Z = 8
a = 23.40 (5) Å? radiation, λ = 0.0197 Å
b = 16.20 (4) ŵ = 0.02 mm1
c = 20.00 (5) ÅT = 293 K
α = 90° × × mm
β = 90°
Data collection top
FEI Tecnai F30 ST
diffractometer
3433 reflections with I > 2σ(I)
3851 independent reflectionsθmax = 0.6°
Refinement top
R[F2 > 2σ(F2)] = 0.3220 restraints
wR(F2) = 0.634(Δ/σ)max = 0.217
S = 2.11Δρmax = 0.69 e Å3
3851 reflectionsΔρmin = 1.19 e Å3
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
xyzUiso*/Ueq
Ru10.7509 (5)0.75000.4039 (6)0.043 (3)*
Ru20.9381 (4)0.75000.0931 (5)0.025 (3)*
Ru30.7525 (6)0.75000.2131 (7)0.055 (4)*
Ru40.75000.50000.4046 (6)0.055 (4)*
Ru50.9468 (5)0.25000.0900 (6)0.045 (4)*
Ru60.8039 (4)0.6199 (6)0.5972 (4)0.050 (3)*
Ru70.8882 (4)0.1315 (6)0.0995 (4)0.047 (3)*
Ru80.8862 (3)0.3807 (5)0.2843 (4)0.036 (2)*
Ru90.75000.50000.2174 (5)0.023 (3)*
Ru100.9387 (4)0.4987 (7)0.0974 (4)0.051 (3)*
Ru110.8042 (3)0.6190 (5)0.2130 (4)0.035 (2)*
Ru120.9193 (4)0.6189 (6)0.4039 (4)0.044 (3)*
Ru130.8850 (4)0.3827 (6)0.5223 (5)0.057 (3)*
Ru141.0600 (5)0.75000.2887 (5)0.033 (3)*
Ru150.9441 (4)0.5014 (6)0.7053 (4)0.043 (2)*
Ru160.75000.50000.0283 (7)0.054 (4)*
Ru170.7501 (5)0.75000.0173 (6)0.037 (3)*
Ru181.0547 (5)0.25000.2830 (6)0.049 (4)*
Ru190.8885 (4)0.6578 (7)0.0928 (4)0.055 (3)*
Al10.9215 (10)0.6130 (16)0.0138 (12)0.053 (7)*
Al21.0258 (12)0.25000.3979 (13)0.022 (7)*
Al30.4899 (9)0.6177 (13)0.0968 (9)0.028 (6)*
Al40.4789 (7)0.5993 (11)0.4127 (7)0.006 (4)*
Al50.8080 (8)0.6175 (13)0.1675 (10)0.027 (5)*
Al60.9656 (11)0.75000.0268 (13)0.021 (7)*
Al70.7861 (16)0.75000.5261 (19)0.061 (11)*
Al80.7777 (17)0.75000.278 (2)0.067 (12)*
Al90.9045 (9)0.3740 (15)0.1615 (11)0.041 (6)*
Al100.6598 (13)0.75000.0959 (13)0.028 (8)*
Al110.8986 (11)0.6269 (18)0.1543 (13)0.062 (8)*
Al120.8638 (14)0.75000.4003 (15)0.041 (9)*
Al130.6850 (13)0.625 (2)0.1760 (15)0.074 (9)*
Al140.75000.50000.1742 (16)0.040 (9)*
Al150.7970 (19)0.75000.096 (2)0.076 (14)*
Al160.8832 (12)0.5123 (19)0.0898 (13)0.066 (9)*
Al170.968 (3)0.75000.231 (3)0.12 (2)*
Al180.5865 (8)0.6158 (12)0.0298 (9)0.023 (5)*
Al190.8402 (9)0.5027 (14)0.7200 (10)0.031 (5)*
Al200.5709 (18)0.75000.238 (2)0.080 (13)*
Al211.0274 (13)0.25000.1550 (15)0.036 (8)*
Al220.7583 (11)0.6350 (19)0.1085 (12)0.059 (8)*
Al230.8200 (17)0.75000.151 (2)0.070 (12)*
Al240.8091 (13)0.75000.6589 (15)0.039 (9)*
Al250.6977 (9)0.6248 (14)0.0198 (10)0.033 (6)*
Al260.7502 (8)0.6276 (13)0.7071 (9)0.029 (5)*
Al270.650 (2)0.75000.322 (3)0.104 (17)*
Al280.5782 (10)0.6654 (17)0.4054 (10)0.044 (7)*
Al290.7021 (13)0.671 (2)0.5908 (14)0.076 (9)*
Al300.9340 (13)0.25000.0472 (15)0.034 (8)*
Al310.9394 (10)0.5065 (15)0.4799 (11)0.042 (6)*
Al320.8848 (14)0.658 (2)0.5197 (16)0.091 (10)*
Al330.8904 (9)0.6648 (15)0.2906 (10)0.037 (6)*
Al340.5074 (8)0.6392 (13)0.2917 (9)0.023 (5)*
Al350.4230 (8)0.6116 (13)0.2148 (10)0.029 (5)*
Al360.8993 (9)0.6372 (16)0.6555 (11)0.042 (6)*
Al370.8576 (10)0.75000.0167 (13)0.017 (7)*
Al381.0096 (12)0.6251 (18)0.1067 (13)0.062 (8)*
Al391.00000.50000.00000.017 (7)*
Al400.9805 (10)0.4925 (16)0.2017 (12)0.051 (7)*
Al410.5876 (14)0.75000.5804 (16)0.046 (9)*
Al421.0014 (11)0.6425 (17)0.4744 (12)0.057 (7)*
Al430.6840 (12)0.75000.0920 (13)0.027 (8)*
Al440.75000.50000.1019 (15)0.043 (9)*
Al450.6566 (17)0.75000.4727 (19)0.068 (12)*
Al461.0851 (18)0.75000.172 (2)0.075 (13)*
Al470.8861 (10)0.3801 (16)0.6606 (12)0.046 (7)*
Al480.7018 (13)0.665 (2)0.2183 (15)0.087 (10)*
Al490.9979 (14)0.631 (2)0.3181 (16)0.090 (10)*
Al500.8083 (15)0.608 (2)0.0211 (17)0.097 (11)*
Al510.8777 (16)0.502 (2)0.5877 (16)0.097 (12)*
Al520.9345 (18)0.489 (3)0.348 (2)0.128 (15)*
Al530.669 (2)0.75000.708 (2)0.087 (15)*
Al540.8414 (11)0.5009 (17)0.0792 (12)0.057 (7)*
Al550.8673 (14)0.503 (2)0.2198 (16)0.090 (11)*
Al560.75000.50000.622 (2)0.088 (15)*
Al571.1382 (15)0.25000.2064 (18)0.054 (10)*
Al580.0809 (18)0.905 (3)0.214 (2)0.129 (15)*
Al590.9705 (14)0.75000.3914 (16)0.045 (9)*
Bond lengths (Å) top
Ru1—Al72.58 (4)Al11—Al382.77 (4)
Ru1—Al82.60 (4)Al11—Al332.80 (3)
Ru1—Al452.60 (4)Al11—Al542.87 (4)
Ru1—Al122.64 (4)Al12—Ru12i2.49 (2)
Ru1—Al272.87 (5)Al12—Al592.50 (5)
Ru2—Al372.42 (3)Al12—Al332.67 (3)
Ru2—Al62.48 (3)Al12—Al33i2.67 (3)
Ru2—Al11i2.52 (3)Al12—Al322.85 (4)
Ru2—Al112.52 (3)Al12—Al32i2.85 (4)
Ru2—Al382.64 (3)Al13—Ru7xx2.30 (3)
Ru2—Al38i2.64 (3)Al13—Al58xix2.59 (5)
Ru2—Al1i2.75 (3)Al13—Al432.64 (3)
Ru2—Al12.75 (3)Al13—Al26ii2.79 (3)
Ru2—Al172.84 (6)Al14—Ru11v2.433 (14)
Ru3—Al53ii2.51 (5)Al14—Al222.56 (3)
Ru3—Al26ii2.55 (2)Al14—Al22v2.56 (3)
Ru3—Al26iii2.55 (2)Al15—Al5i2.59 (3)
Ru3—Al152.56 (4)Al15—Ru19i2.61 (4)
Ru3—Al57iv2.56 (4)Al15—Al432.65 (5)
Ru3—Al52.67 (2)Al15—Al57iv2.68 (5)
Ru3—Al5i2.67 (2)Al15—Al372.67 (5)
Ru3—Al132.68 (3)Al15—Al50i2.76 (4)
Ru3—Al13i2.68 (3)Al15—Al502.76 (4)
Ru3—Al24ii2.88 (3)Al16—Ru7vii2.34 (3)
Ru5—Al212.29 (3)Al16—Al502.72 (5)
Ru5—Al6iv2.41 (3)Al17—Al332.58 (5)
Ru5—Al10v2.50 (3)Al17—Al33i2.58 (5)
Ru5—Al3v2.61 (2)Al17—Al492.69 (5)
Ru5—Al3vi2.61 (2)Al17—Al49i2.69 (5)
Ru5—Al18vi2.60 (2)Al18—Ru10v2.37 (2)
Ru5—Al18v2.60 (2)Al18—Ru5v2.60 (2)
Ru5—Al92.66 (2)Al18—Al9v2.65 (3)
Ru5—Al9vii2.66 (2)Al18—Ru7xx2.67 (2)
Ru5—Al302.76 (3)Al18—Al30v2.71 (3)
Ru6—Al562.370 (15)Al18—Al54v2.72 (3)
Ru6—Al242.445 (19)Al18—Al252.79 (3)
Ru6—Al292.52 (3)Al18—Al39v2.82 (2)
Ru6—Al262.54 (2)Al19—Ru9xxi2.45 (2)
Ru6—Al322.53 (3)Al19—Al472.55 (3)
Ru6—Al362.53 (2)Al19—Al58xiv2.77 (5)
Ru6—Al72.58 (2)Al19—Al512.79 (4)
Ru6—Al512.58 (4)Al20—Al272.51 (7)
Ru7—Al13vi2.30 (3)Al20—Ru8xx2.52 (3)
Ru7—Al16vii2.34 (3)Al20—Ru8v2.52 (3)
Ru7—Al38viii2.40 (3)Al20—Al342.57 (4)
Ru7—Al302.44 (2)Al20—Al34i2.57 (4)
Ru7—Al58ix2.47 (4)Al20—Al9v2.59 (4)
Ru7—Al46iv2.48 (3)Al20—Al9xx2.59 (4)
Ru7—Al25vi2.57 (2)Al20—Al21v2.83 (5)
Ru7—Al43v2.56 (2)Al21—Al3vi2.47 (3)
Ru7—Al18vi2.67 (2)Al21—Al3v2.47 (3)
Ru8—Al27v2.40 (3)Al21—Al6iv2.57 (4)
Ru8—Al552.41 (4)Al21—Al20v2.83 (5)
Ru8—Al522.45 (4)Al21—Al35v2.79 (3)
Ru8—Al92.49 (2)Al21—Al35vi2.79 (3)
Ru8—Al34v2.52 (2)Al21—Ru19iv2.77 (3)
Ru8—Al20v2.52 (3)Al21—Ru19viii2.77 (3)
Ru8—Al48v2.56 (3)Al21—Al572.79 (5)
Ru8—Al28v2.67 (2)Al22—Al232.51 (4)
Ru9—Al442.31 (3)Al22—Al482.61 (4)
Ru9—Al19x2.45 (2)Al23—Al22i2.51 (4)
Ru9—Al19ii2.45 (2)Al23—Ru11i2.48 (2)
Ru9—Al5v2.54 (2)Al23—Al11i2.71 (4)
Ru9—Al52.54 (2)Al23—Al372.83 (5)
Ru9—Al26x2.56 (2)Al24—Ru6i2.445 (19)
Ru9—Al26ii2.56 (2)Al24—Al26i2.60 (3)
Ru9—Al13v2.66 (3)Al24—Al262.60 (3)
Ru9—Al132.66 (3)Al24—Al36i2.79 (3)
Ru10—Al402.31 (3)Al24—Al362.79 (3)
Ru10—Al542.30 (3)Al24—Ru3xxi2.88 (3)
Ru10—Al18v2.37 (2)Al25—Al432.51 (3)
Ru10—Al392.419 (10)Al25—Ru7xx2.57 (2)
Ru10—Al3v2.52 (2)Al25—Al502.60 (4)
Ru10—Al92.52 (3)Al26—Ru3xxi2.55 (2)
Ru10—Al12.53 (3)Al26—Ru9xxi2.56 (2)
Ru10—Al112.55 (3)Al26—Al562.67 (4)
Ru10—Al382.64 (3)Al26—Al292.68 (3)
Ru11—Al222.36 (3)Al26—Al532.74 (4)
Ru11—Al552.39 (4)Al26—Al13xxi2.79 (3)
Ru11—Al142.433 (14)Al26—Al5xxi2.85 (3)
Ru11—Al232.48 (2)Al27—Ru8v2.40 (3)
Ru11—Al112.51 (3)Al27—Ru8xx2.40 (3)
Ru11—Al482.51 (3)Al27—Al28i2.73 (5)
Ru11—Al82.56 (2)Al27—Al282.73 (5)
Ru11—Al332.65 (2)Al27—Al482.77 (5)
Ru12—Al522.40 (5)Al27—Al48i2.77 (5)
Ru12—Al422.41 (3)Al28—Ru13v2.61 (2)
Ru12—Al592.45 (2)Al28—Ru8v2.67 (2)
Ru12—Al312.42 (3)Al28—Al452.66 (4)
Ru12—Al332.48 (2)Al28—Al28i2.74 (5)
Ru12—Al122.49 (2)Al28—Al2v2.80 (3)
Ru12—Al492.52 (3)Al28—Al52v2.77 (5)
Ru12—Al322.53 (3)Al28—Al342.85 (3)
Ru13—Al512.34 (4)Al29—Al29i2.57 (7)
Ru13—Al312.52 (3)Al29—Ru13v2.60 (3)
Ru13—Al41v2.53 (2)Al29—Al47v2.62 (4)
Ru13—Al45v2.56 (2)Al29—Al532.77 (5)
Ru13—Al29v2.60 (3)Al29—Al452.89 (5)
Ru13—Al28v2.61 (2)Al30—Ru7vii2.44 (2)
Ru13—Al42xi2.69 (3)Al30—Al46iv2.53 (5)
Ru13—Al472.77 (3)Al30—Al38iv2.69 (3)
Ru14—Al462.42 (4)Al30—Al38viii2.69 (3)
Ru14—Al49i2.48 (4)Al30—Al18v2.71 (3)
Ru14—Al492.48 (4)Al30—Al18vi2.71 (3)
Ru14—Al53xii2.56 (5)Al30—Al6iv2.78 (4)
Ru14—Al172.44 (6)Al31—Al512.59 (4)
Ru14—Al47xiii2.66 (3)Al31—Al422.64 (4)
Ru14—Al47xi2.66 (3)Al31—Al522.65 (5)
Ru14—Al41xii2.70 (3)Al31—Al4xii2.78 (3)
Ru15—Al58xiv2.32 (4)Al32—Al362.76 (4)
Ru15—Al192.45 (2)Al32—Al4xii2.76 (4)
Ru15—Al35xii2.45 (2)Al32—Al32i2.97 (7)
Ru15—Al472.55 (3)Al33—Al492.63 (4)
Ru15—Al49xi2.58 (4)Al33—Al33i2.76 (5)
Ru15—Al40xi2.57 (3)Al34—Ru18v2.32 (2)
Ru15—Al362.63 (3)Al34—Ru8v2.52 (2)
Ru15—Al34xii2.68 (2)Al34—Al352.54 (3)
Ru15—Al512.82 (4)Al34—Ru15xviii2.68 (2)
Ru16—Al54v2.37 (3)Al34—Al36xviii2.74 (3)
Ru16—Al542.37 (3)Al34—Al52v2.73 (5)
Ru16—Al502.43 (4)Al34—Al40v2.81 (3)
Ru16—Al50v2.43 (4)Al35—Ru15xviii2.45 (2)
Ru16—Al252.55 (2)Al35—Al57v2.66 (3)
Ru16—Al25v2.55 (2)Al35—Ru19xvii2.68 (2)
Ru16—Al442.60 (3)Al35—Ru18v2.68 (2)
Ru16—Al222.72 (3)Al35—Al36xviii2.68 (3)
Ru16—Al22v2.72 (3)Al35—Al21v2.79 (3)
Ru16—Al142.92 (4)Al35—Al5xvii2.85 (3)
Ru17—Al372.52 (3)Al36—Al4xii2.39 (3)
Ru17—Al25i2.48 (2)Al36—Ru18xi2.45 (3)
Ru17—Al252.48 (2)Al36—Al512.63 (4)
Ru17—Al152.52 (4)Al36—Al35xii2.68 (3)
Ru17—Al22i2.61 (3)Al36—Al34xii2.74 (3)
Ru17—Al222.61 (3)Al36—Al2xi2.75 (3)
Ru17—Al102.63 (3)Al37—Al1i2.68 (3)
Ru17—Al432.68 (3)Al37—Al50i2.68 (4)
Ru17—Al502.78 (4)Al37—Al502.68 (4)
Ru17—Al50i2.78 (4)Al37—Ru19i2.75 (2)
Ru18—Al34vi2.32 (2)Al38—Ru7xxii2.40 (3)
Ru18—Al34v2.32 (2)Al38—Al30iv2.69 (3)
Ru18—Al22.39 (3)Al38—Al58xxiii2.76 (5)
Ru18—Al36xi2.45 (3)Al39—Ru10iv2.419 (10)
Ru18—Al36xv2.45 (3)Al39—Al1iv2.61 (3)
Ru18—Al572.48 (4)Al39—Al3xvi2.73 (2)
Ru18—Al212.64 (3)Al39—Al3v2.73 (2)
Ru18—Al35vi2.68 (2)Al39—Al18xvi2.82 (2)
Ru18—Al35v2.68 (2)Al39—Al18v2.82 (2)
Ru19—Al12.38 (3)Al40—Ru15xi2.57 (3)
Ru19—Al162.36 (3)Al40—Al552.68 (4)
Ru19—Al3xvi2.46 (2)Al40—Al34v2.81 (3)
Ru19—Al52.49 (2)Al40—Al3v2.84 (3)
Ru19—Al502.50 (4)Al41—Ru13v2.53 (2)
Ru19—Al152.61 (4)Al41—Ru13xx2.53 (2)
Ru19—Al35xvi2.68 (2)Al41—Al452.69 (5)
Ru19—Al62.69 (2)Al41—Ru14xviii2.70 (3)
Ru19—Al372.75 (2)Al41—Al47xx2.72 (3)
Ru19—Al57iv2.79 (3)Al41—Al47v2.72 (3)
Ru19—Al21iv2.77 (3)Al41—Al59xviii2.80 (5)
Ru19—Ru19i2.99 (2)Al42—Al4xii2.42 (3)
Al1—Al62.58 (3)Al42—Al592.51 (4)
Al1—Al392.61 (3)Al42—Ru13xi2.69 (3)
Al1—Al372.68 (3)Al43—Al25i2.51 (3)
Al1—Al3xvi2.73 (3)Al43—Ru7xx2.56 (2)
Al1—Al502.74 (4)Al43—Ru7v2.56 (2)
Al1—Al162.79 (4)Al43—Al13i2.64 (3)
Al1—Al382.78 (4)Al43—Al46xvii2.81 (5)
Al2—Al4v2.462 (19)Al44—Al5v2.68 (3)
Al2—Al4vi2.462 (19)Al44—Al502.75 (4)
Al2—Al36xi2.75 (3)Al44—Al50v2.75 (4)
Al2—Al36xv2.75 (3)Al45—Ru13xx2.56 (2)
Al2—Al28vi2.80 (3)Al45—Ru13v2.56 (2)
Al2—Al28v2.80 (3)Al45—Al28i2.66 (4)
Al3—Ru19xvii2.46 (2)Al45—Al29i2.89 (5)
Al3—Al21v2.47 (3)Al46—Ru7xxii2.48 (3)
Al3—Ru10v2.52 (2)Al46—Ru7iv2.48 (3)
Al3—Ru5v2.61 (2)Al46—Al30iv2.53 (5)
Al3—Al6xvii2.62 (3)Al46—Al58xxiv2.65 (5)
Al3—Al182.63 (3)Al46—Al58xxiii2.65 (5)
Al3—Al39v2.73 (2)Al46—Al43xvi2.81 (5)
Al3—Al1xvii2.73 (3)Al47—Al512.46 (4)
Al3—Al9v2.79 (3)Al47—Ru14xi2.66 (3)
Al3—Al352.83 (3)Al47—Al53v2.65 (4)
Al3—Al40v2.84 (3)Al47—Al29v2.62 (4)
Al4—Al36xviii2.39 (3)Al47—Al58xiv2.65 (5)
Al4—Al42xviii2.42 (3)Al47—Al41v2.72 (3)
Al4—Al2v2.462 (19)Al47—Al49xi2.75 (4)
Al4—Al282.56 (3)Al48—Ru8v2.56 (3)
Al4—Al342.59 (2)Al48—Al48i2.75 (7)
Al4—Al31xviii2.78 (3)Al48—Al9v2.81 (4)
Al4—Al32xviii2.76 (4)Al49—Al592.50 (4)
Al4—Al52v2.80 (5)Al49—Ru15xi2.58 (4)
Al5—Al152.59 (3)Al49—Al47xi2.75 (4)
Al5—Al57iv2.61 (3)Al49—Al522.80 (5)
Al5—Al442.68 (3)Al50—Al542.76 (4)
Al5—Al35xvi2.85 (3)Al52—Al34v2.73 (5)
Al5—Al26ii2.85 (3)Al52—Al4v2.80 (5)
Al6—Ru5iv2.41 (3)Al52—Al28v2.77 (5)
Al6—Al1i2.58 (3)Al53—Ru3xxi2.51 (5)
Al6—Al21iv2.57 (4)Al53—Ru14xviii2.56 (5)
Al6—Al3xvi2.62 (3)Al53—Al47v2.65 (4)
Al6—Al3xix2.62 (3)Al53—Al47xx2.65 (4)
Al6—Ru19i2.69 (2)Al53—Al26i2.74 (4)
Al6—Al372.67 (4)Al53—Al29i2.77 (5)
Al6—Al30iv2.78 (4)Al54—Al18v2.72 (3)
Al7—Ru6i2.58 (2)Al56—Ru6v2.370 (15)
Al7—Al29i2.68 (4)Al56—Al26v2.67 (4)
Al7—Al292.68 (4)Al57—Ru3iv2.56 (4)
Al7—Al322.75 (5)Al57—Al5iv2.61 (3)
Al7—Al32i2.75 (5)Al57—Al5viii2.61 (3)
Al7—Al242.71 (5)Al57—Al35vi2.66 (3)
Al8—Al482.54 (5)Al57—Al35v2.66 (3)
Al8—Al48i2.54 (5)Al57—Al15iv2.68 (5)
Al8—Ru11i2.56 (2)Al57—Ru19viii2.79 (3)
Al8—Al232.72 (6)Al57—Ru19iv2.79 (3)
Al9—Al552.55 (4)Al58—Ru15xxv2.32 (4)
Al9—Al20v2.59 (4)Al58—Ru7ix2.47 (4)
Al9—Al18v2.65 (3)Al58—Al13xxvi2.59 (5)
Al9—Al402.74 (3)Al58—Al46xxvii2.65 (5)
Al9—Al3v2.79 (3)Al58—Al47xxv2.65 (5)
Al9—Al48v2.81 (4)Al58—Al38xxviii2.76 (5)
Al9—Al10v2.83 (3)Al58—Al19xxv2.77 (5)
Al10—Ru5v2.50 (3)Al59—Ru12i2.45 (2)
Al10—Al9v2.83 (3)Al59—Al42i2.51 (4)
Al10—Al9xx2.83 (3)Al59—Al49i2.50 (4)
Al11—Al552.51 (4)Al59—Al41xii2.80 (5)
Al11—Al232.71 (4)
Symmetry codes: (i) x, y+3/2, z; (ii) x, y, z1; (iii) x, y+3/2, z1; (iv) x+2, y+1, z; (v) x+3/2, y+1, z; (vi) x+3/2, y1/2, z; (vii) x, y+1/2, z; (viii) x+2, y1/2, z; (ix) x+1, y+1, z; (x) x+3/2, y+1, z1; (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, y1/2, z+1; (xv) x+2, y1/2, z+1; (xvi) x+1/2, y, z; (xvii) x1/2, y, z; (xviii) x1/2, 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) x1/2, y+3/2, z; (xxvii) x1, y, z; (xxviii) x1, y+3/2, z.

Experimental details

Crystal data
Chemical formulaAl46Ru14
Mr2656.11
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
V3)7582 (30)
Z8
Radiation type?, λ = 0.0197 Å
µ (mm1)0.02
Crystal size (mm) × ×
Data collection
DiffractometerFEI Tecnai F30 ST
diffractometer
Absorption correction?
No. of measured, independent and
observed [I > 2σ(I)] reflections
?, 3851, 3433
Rint?
θmax (°)0.6
(sin θ/λ)max1)0.500
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.322, 0.634, 2.11
No. of reflections3851
No. of parameters269
(Δ/σ)max0.217
Δρmax, Δρmin (e Å3)0.69, 1.19

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

 

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