Li₂₀Mg₆Cu₁₃Al₄₂: a new ordered quaternary superstructure to the icosahedral T-Mg₃₂(Zn,Al)₄₉ phase with fullerene-like Al₆₀ cluster

The new quaternary aluminide Li₂₀Mg₆Cu₁₃Al₄₂ was synthesized from the elements in a sealed tantalum crucible. The crystal structure was studied by single crystal and confirmed by X-ray powder diffraction. Li₂₀Mg₆Cu₁₃Al₄₂ {cI162, , a = 13.8451 (2), R[F² > 2σ(F²)] = 0.023} crystallizes as an ordered version of Mg₃₂(Al,Zn)₄₉ and Li—Cu—X (X = Al, Ga, Si) periodic crystals containing icosahedral clusters. The Li₂₀Mg₆Cu₁₃Al₄₂ structure can also be described as three-shell icosahedral clusters of [CuAl₁₂@Li₂₀Cu₁₂@Al₆₀], enclosed inside a distorted triacontahedron. The electronic structure calculations were performed by means of the TB-LMTO-ASA program and confirm the core–shell packing of these clusters. The isostructural compound of Li₂₀Mg₆Cu₁₃Ga₄₂ was found in a Li–Mg–Cu–Ga quaternary system.

Computing details

Data collection: CrysAlis CCD (Oxford Diffraction, 2008); cell refinement: CrysAlis CCD (Oxford Diffraction, 2008); data reduction: CrysAlis RED (Oxford Diffraction, 2008); program(s) used to solve structure: SHELXS2014/7 (Sheldrick, 2014); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2014); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL2014/7 (Sheldrick, 2014).

(I)

Crystal data

Al84Cu26Li40Mg12	Mo Kα radiation, λ = 0.71073 Å
Mr = 4487.68	Cell parameters from 495 reflections
Cubic, Im3	θ = 2.1–27.5°
a = 13.8451 (2) Å	µ = 5.88 mm^−1
V = 2653.92 (12) Å^3	T = 293 K
Z = 1	Prism, metallic grey
F(000) = 2110	0.07 × 0.06 × 0.04 mm
Dx = 2.808 Mg m^−3 Dm = 2.81 (3) Mg m^−3 Dm measured by volumetric

Data collection

Oxford Diffraction Xcalibur3 CCD diffractometer	495 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.022
ω scans	θmax = 27.5°, θmin = 2.1°
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008)	h = −12→12
Tmin = 0.662, Tmax = 0.785	k = −12→12
3444 measured reflections	l = −18→18
574 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0235P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.023	(Δ/σ)max < 0.001
wR(F^2) = 0.062	Δρmax = 0.53 e Å^−3
S = 1.04	Δρmin = −0.48 e Å^−3
574 reflections	Extinction correction: SHELXL-2014/7 (Sheldrick 2014, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
42 parameters	Extinction coefficient: 0.00138 (13)

Special details

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

Refinement. Refined as a 2-component inversion twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Al1	0.09701 (5)	0.30352 (5)	0.33789 (5)	0.0060 (2)
Al2	0.0000	0.15946 (7)	0.09465 (7)	0.0063 (2)
Al3	0.08977 (11)	0.0000	0.5000	0.0057 (3)
Cu1	0.0000	0.31443 (3)	0.17788 (3)	0.00613 (17)
Cu2	0.0000	0.0000	0.0000	0.0058 (3)
Mg1	0.29644 (13)	0.0000	0.5000	0.0084 (4)
Li1	0.0000	0.1157 (5)	0.3027 (4)	0.0121 (12)
Li2	0.1858 (3)	0.1858 (3)	0.1858 (3)	0.0125 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Al1	0.0057 (3)	0.0064 (4)	0.0058 (3)	0.0000 (3)	0.0002 (3)	−0.0001 (2)
Al2	0.0064 (5)	0.0056 (5)	0.0068 (5)	0.000	0.000	0.0005 (4)
Al3	0.0063 (7)	0.0058 (7)	0.0050 (7)	0.000	0.000	0.000
Cu1	0.0061 (2)	0.0063 (2)	0.0060 (2)	0.000	0.000	0.00008 (15)
Cu2	0.0058 (3)	0.0058 (3)	0.0058 (3)	0.000	0.000	0.000
Mg1	0.0074 (8)	0.0089 (8)	0.0089 (8)	0.000	0.000	0.000
Li1	0.016 (3)	0.012 (3)	0.008 (3)	0.000	0.000	−0.001 (2)
Li2	0.0125 (16)	0.0125 (16)	0.0125 (16)	−0.0011 (17)	−0.0011 (17)	−0.0011 (17)

Geometric parameters (Å, º)

Al1—Al1^i	2.5578 (7)	Cu2—Al2^xv	2.5673 (10)
Al1—Al1^ii	2.5578 (7)	Cu2—Al2^viii	2.5673 (10)
Al1—Cu1^i	2.5704 (7)	Cu2—Al2^xvi	2.5673 (10)
Al1—Cu1	2.5952 (8)	Cu2—Al2^vi	2.5673 (10)
Al1—Al1^iii	2.6862 (15)	Cu2—Al2^xvii	2.5673 (10)
Al1—Li2	2.933 (4)	Cu2—Al2^xviii	2.5673 (10)
Al1—Mg1^ii	2.9591 (11)	Cu2—Al2^vii	2.5673 (10)
Al1—Li1	2.967 (6)	Cu2—Al2^ix	2.5673 (10)
Al1—Li2^iv	3.029 (4)	Cu2—Al2^xix	2.5673 (10)
Al1—Mg1^v	3.0876 (8)	Mg1—Al1^xx	2.9592 (11)
Al1—Li1^ii	3.121 (3)	Mg1—Al1^xxi	2.9592 (11)
Al2—Cu1	2.4354 (11)	Mg1—Al1^xxii	2.9592 (11)
Al2—Cu2	2.5673 (10)	Mg1—Al1^i	2.9592 (11)
Al2—Al2^vi	2.621 (2)	Mg1—Li1^i	2.991 (6)
Al2—Al2^vii	2.7197 (12)	Mg1—Li1^xx	2.991 (6)
Al2—Al2^viii	2.7197 (12)	Mg1—Cu1^viii	3.0489 (11)
Al2—Al2^ix	2.7197 (12)	Mg1—Cu1^xi	3.0489 (11)
Al2—Al2^v	2.7197 (12)	Mg1—Al3^xxiii	3.0801 (18)
Al2—Li1^v	2.866 (6)	Mg1—Al3^i	3.0801 (18)
Al2—Li1^ix	2.866 (6)	Mg1—Al1^xxiv	3.0876 (8)
Al2—Li2^vii	2.888 (7)	Li1—Al2^vii	2.866 (6)
Al2—Li2	2.888 (7)	Li1—Al2^viii	2.866 (6)
Al2—Li1	2.943 (6)	Li1—Cu1^vii	2.942 (4)
Al3—Al3^x	2.486 (3)	Li1—Cu1^viii	2.942 (4)
Al3—Cu1^xi	2.8441 (8)	Li1—Al1^iii	2.967 (6)
Al3—Cu1^viii	2.8441 (8)	Li1—Mg1^ii	2.991 (6)
Al3—Mg1	2.861 (2)	Li1—Al1^i	3.121 (3)
Al3—Mg1^xii	3.0802 (18)	Li1—Al1^xxv	3.121 (3)
Al3—Mg1^ii	3.0802 (18)	Li1—Li2^vii	3.190 (5)
Cu1—Al1^ii	2.5704 (7)	Li1—Li2	3.190 (5)
Cu1—Al1^xiii	2.5704 (7)	Li2—Al2^v	2.888 (7)
Cu1—Al1^iii	2.5951 (8)	Li2—Al2^viii	2.888 (7)
Cu1—Al3^v	2.8441 (8)	Li2—Al1^v	2.933 (4)
Cu1—Li1^ix	2.942 (4)	Li2—Al1^viii	2.933 (4)
Cu1—Li1^v	2.942 (4)	Li2—Al1^iv	3.029 (4)
Cu1—Mg1^v	3.0489 (11)	Li2—Al1^ii	3.029 (4)
Cu1—Li2^vii	3.1306 (13)	Li2—Al1^i	3.029 (4)
Cu1—Li2	3.1307 (13)	Li2—Li2^iv	3.079 (16)
Cu1—Li1	3.249 (6)	Li2—Cu1^v	3.1306 (13)
Cu2—Al2^xiv	2.5673 (10)	Li2—Cu1^viii	3.1306 (13)
Cu2—Al2^v	2.5673 (10)
Al1^i—Al1—Al1^ii	119.481 (8)	Al2^viii—Cu2—Al2^vii	61.38 (5)
Al1^i—Al1—Cu1^i	60.80 (3)	Al2^xvi—Cu2—Al2^vii	118.62 (5)
Al1^ii—Al1—Cu1^i	116.51 (4)	Al2^vi—Cu2—Al2^vii	116.034 (12)
Al1^i—Al1—Cu1	128.61 (4)	Al2^xvii—Cu2—Al2^vii	63.966 (12)
Al1^ii—Al1—Cu1	59.84 (3)	Al2^xviii—Cu2—Al2^vii	180.00 (5)
Cu1^i—Al1—Cu1	170.55 (3)	Al2^xiv—Cu2—Al2^ix	61.38 (5)
Al1^i—Al1—Al1^iii	122.58 (2)	Al2^v—Cu2—Al2^ix	118.62 (5)
Al1^ii—Al1—Al1^iii	110.63 (2)	Al2^xv—Cu2—Al2^ix	116.034 (12)
Cu1^i—Al1—Al1^iii	118.492 (18)	Al2^viii—Cu2—Al2^ix	116.034 (12)
Cu1—Al1—Al1^iii	58.832 (17)	Al2^xvi—Cu2—Al2^ix	63.966 (12)
Al1^i—Al1—Li2	66.54 (5)	Al2^vi—Cu2—Al2^ix	63.966 (12)
Al1^ii—Al1—Li2	66.54 (5)	Al2^xvii—Cu2—Al2^ix	116.034 (12)
Cu1^i—Al1—Li2	118.86 (11)	Al2^xviii—Cu2—Al2^ix	116.034 (12)
Cu1—Al1—Li2	68.68 (9)	Al2^vii—Cu2—Al2^ix	63.966 (12)
Al1^iii—Al1—Li2	114.78 (13)	Al2^xiv—Cu2—Al2^xix	118.62 (5)
Al1^i—Al1—Mg1^ii	67.61 (3)	Al2^v—Cu2—Al2^xix	61.38 (5)
Al1^ii—Al1—Mg1^ii	172.90 (3)	Al2^xv—Cu2—Al2^xix	63.966 (12)
Cu1^i—Al1—Mg1^ii	66.49 (2)	Al2^viii—Cu2—Al2^xix	63.966 (12)
Cu1—Al1—Mg1^ii	116.09 (3)	Al2^xvi—Cu2—Al2^xix	116.034 (12)
Al1^iii—Al1—Mg1^ii	63.008 (16)	Al2^vi—Cu2—Al2^xix	116.034 (12)
Li2—Al1—Mg1^ii	118.35 (7)	Al2^xvii—Cu2—Al2^xix	63.966 (12)
Al1^i—Al1—Li1	68.33 (8)	Al2^xviii—Cu2—Al2^xix	63.966 (12)
Al1^ii—Al1—Li1	120.37 (12)	Al2^vii—Cu2—Al2^xix	116.034 (12)
Cu1^i—Al1—Li1	116.57 (11)	Al2^ix—Cu2—Al2^xix	180.00 (5)
Cu1—Al1—Li1	71.12 (11)	Al2^xiv—Cu2—Al2	116.034 (12)
Al1^iii—Al1—Li1	63.09 (6)	Al2^v—Cu2—Al2	63.966 (12)
Li2—Al1—Li1	65.46 (14)	Al2^xv—Cu2—Al2	180.0
Mg1^ii—Al1—Li1	60.61 (12)	Al2^viii—Cu2—Al2	63.965 (12)
Al1^i—Al1—Li2^iv	62.67 (3)	Al2^xvi—Cu2—Al2	116.035 (12)
Al1^ii—Al1—Li2^iv	62.67 (3)	Al2^vi—Cu2—Al2	61.38 (5)
Cu1^i—Al1—Li2^iv	67.42 (10)	Al2^xvii—Cu2—Al2	118.62 (5)
Cu1—Al1—Li2^iv	114.74 (9)	Al2^xviii—Cu2—Al2	116.035 (12)
Al1^iii—Al1—Li2^iv	173.18 (5)	Al2^vii—Cu2—Al2	63.965 (12)
Li2—Al1—Li2^iv	62.2 (3)	Al2^ix—Cu2—Al2	63.966 (12)
Mg1^ii—Al1—Li2^iv	123.76 (4)	Al2^xix—Cu2—Al2	116.034 (12)
Li1—Al1—Li2^iv	118.32 (12)	Al3—Mg1—Al1^xx	62.12 (3)
Al1^i—Al1—Mg1^v	166.93 (5)	Al3—Mg1—Al1^xxi	62.12 (3)
Al1^ii—Al1—Mg1^v	62.39 (4)	Al1^xx—Mg1—Al1^xxi	53.98 (3)
Cu1^i—Al1—Mg1^v	106.35 (4)	Al3—Mg1—Al1^xxii	62.12 (3)
Cu1—Al1—Mg1^v	64.21 (3)	Al1^xx—Mg1—Al1^xxii	124.23 (7)
Al1^iii—Al1—Mg1^v	64.215 (14)	Al1^xxi—Mg1—Al1^xxii	98.66 (5)
Li2—Al1—Mg1^v	122.58 (4)	Al3—Mg1—Al1^i	62.12 (3)
Mg1^ii—Al1—Mg1^v	110.83 (2)	Al1^xx—Mg1—Al1^i	98.66 (5)
Li1—Al1—Mg1^v	123.00 (8)	Al1^xxi—Mg1—Al1^i	124.23 (7)
Li2^iv—Al1—Mg1^v	111.64 (6)	Al1^xxii—Mg1—Al1^i	53.98 (3)
Al1^i—Al1—Li1^ii	110.79 (11)	Al3—Mg1—Li1^i	114.00 (13)
Al1^ii—Al1—Li1^ii	62.06 (12)	Al1^xx—Mg1—Li1^i	152.02 (4)
Cu1^i—Al1—Li1^ii	61.36 (11)	Al1^xxi—Mg1—Li1^i	152.02 (4)
Cu1—Al1—Li1^ii	110.81 (11)	Al1^xxii—Mg1—Li1^i	59.82 (11)
Al1^iii—Al1—Li1^ii	116.42 (10)	Al1^i—Mg1—Li1^i	59.82 (11)
Li2—Al1—Li1^ii	116.46 (16)	Al3—Mg1—Li1^xx	114.00 (13)
Mg1^ii—Al1—Li1^ii	116.97 (13)	Al1^xx—Mg1—Li1^xx	59.82 (10)
Li1—Al1—Li1^ii	177.57 (19)	Al1^xxi—Mg1—Li1^xx	59.82 (10)
Li2^iv—Al1—Li1^ii	62.48 (15)	Al1^xxii—Mg1—Li1^xx	152.02 (4)
Mg1^v—Al1—Li1^ii	57.59 (10)	Al1^i—Mg1—Li1^xx	152.02 (4)
Cu1—Al2—Cu2	177.55 (5)	Li1^i—Mg1—Li1^xx	132.0 (3)
Cu1—Al2—Al2^vi	118.24 (3)	Al3—Mg1—Cu1^viii	57.42 (3)
Cu2—Al2—Al2^vi	59.31 (2)	Al1^xx—Mg1—Cu1^viii	50.63 (2)
Cu1—Al2—Al2^vii	123.99 (3)	Al1^xxi—Mg1—Cu1^viii	97.51 (4)
Cu2—Al2—Al2^vii	58.017 (6)	Al1^xxii—Mg1—Cu1^viii	97.51 (4)
Al2^vi—Al2—Al2^vii	109.27 (3)	Al1^i—Mg1—Cu1^viii	50.63 (2)
Cu1—Al2—Al2^viii	123.99 (3)	Li1^i—Mg1—Cu1^viii	102.65 (6)
Cu2—Al2—Al2^viii	58.017 (6)	Li1^xx—Mg1—Cu1^viii	102.65 (6)
Al2^vi—Al2—Al2^viii	109.27 (3)	Al3—Mg1—Cu1^xi	57.42 (3)
Al2^vii—Al2—Al2^viii	57.61 (5)	Al1^xx—Mg1—Cu1^xi	97.51 (4)
Cu1—Al2—Al2^ix	121.24 (2)	Al1^xxi—Mg1—Cu1^xi	50.63 (2)
Cu2—Al2—Al2^ix	58.017 (6)	Al1^xxii—Mg1—Cu1^xi	50.63 (2)
Al2^vi—Al2—Al2^ix	61.20 (3)	Al1^i—Mg1—Cu1^xi	97.51 (4)
Al2^vii—Al2—Al2^ix	60.0	Li1^i—Mg1—Cu1^xi	102.65 (6)
Al2^viii—Al2—Al2^ix	106.39 (4)	Li1^xx—Mg1—Cu1^xi	102.65 (6)
Cu1—Al2—Al2^v	121.24 (2)	Cu1^viii—Mg1—Cu1^xi	114.85 (6)
Cu2—Al2—Al2^v	58.017 (6)	Al3—Mg1—Al3^xxiii	156.20 (3)
Al2^vi—Al2—Al2^v	61.20 (3)	Al1^xx—Mg1—Al3^xxiii	127.67 (4)
Al2^vii—Al2—Al2^v	106.39 (4)	Al1^xxi—Mg1—Al3^xxiii	104.17 (3)
Al2^viii—Al2—Al2^v	60.0	Al1^xxii—Mg1—Al3^xxiii	104.17 (3)
Al2^ix—Al2—Al2^v	108.539 (10)	Al1^i—Mg1—Al3^xxiii	127.67 (4)
Cu1—Al2—Li1^v	66.85 (9)	Li1^i—Mg1—Al3^xxiii	68.15 (12)
Cu2—Al2—Li1^v	111.20 (9)	Li1^xx—Mg1—Al3^xxiii	68.15 (12)
Al2^vi—Al2—Li1^v	62.79 (6)	Cu1^viii—Mg1—Al3^xxiii	146.37 (5)
Al2^vii—Al2—Li1^v	169.03 (10)	Cu1^xi—Mg1—Al3^xxiii	98.78 (3)
Al2^viii—Al2—Li1^v	116.31 (13)	Al3—Mg1—Al3^i	156.20 (3)
Al2^ix—Al2—Li1^v	117.50 (9)	Al1^xx—Mg1—Al3^i	104.17 (3)
Al2^v—Al2—Li1^v	63.53 (12)	Al1^xxi—Mg1—Al3^i	127.67 (4)
Cu1—Al2—Li1^ix	66.85 (9)	Al1^xxii—Mg1—Al3^i	127.67 (4)
Cu2—Al2—Li1^ix	111.20 (9)	Al1^i—Mg1—Al3^i	104.17 (3)
Al2^vi—Al2—Li1^ix	62.79 (6)	Li1^i—Mg1—Al3^i	68.15 (12)
Al2^vii—Al2—Li1^ix	116.31 (13)	Li1^xx—Mg1—Al3^i	68.15 (12)
Al2^viii—Al2—Li1^ix	169.03 (10)	Cu1^viii—Mg1—Al3^i	98.78 (3)
Al2^ix—Al2—Li1^ix	63.53 (12)	Cu1^xi—Mg1—Al3^i	146.37 (5)
Al2^v—Al2—Li1^ix	117.50 (9)	Al3^xxiii—Mg1—Al3^i	47.59 (6)
Li1^v—Al2—Li1^ix	68.0 (2)	Al3—Mg1—Al1^xxiv	100.71 (4)
Cu1—Al2—Li2^vii	71.46 (9)	Al1^xx—Mg1—Al1^xxiv	144.76 (4)
Cu2—Al2—Li2^vii	109.36 (9)	Al1^xxi—Mg1—Al1^xxiv	90.972 (13)
Al2^vi—Al2—Li2^vii	115.91 (4)	Al1^xxii—Mg1—Al1^xxiv	49.99 (2)
Al2^vii—Al2—Li2^vii	61.91 (7)	Al1^i—Mg1—Al1^xxiv	99.026 (17)
Al2^viii—Al2—Li2^vii	112.79 (6)	Li1^i—Mg1—Al1^xxiv	61.772 (18)
Al2^ix—Al2—Li2^vii	61.91 (7)	Li1^xx—Mg1—Al1^xxiv	108.77 (6)
Al2^v—Al2—Li2^vii	167.20 (9)	Cu1^viii—Mg1—Al1^xxiv	147.41 (4)
Li1^v—Al2—Li2^vii	127.60 (14)	Cu1^xi—Mg1—Al1^xxiv	50.031 (15)
Li1^ix—Al2—Li2^vii	67.34 (10)	Al3^xxiii—Mg1—Al1^xxiv	58.29 (3)
Cu1—Al2—Li2	71.46 (9)	Al3^i—Mg1—Al1^xxiv	100.69 (5)
Cu2—Al2—Li2	109.36 (9)	Al2^vii—Li1—Al2^viii	54.41 (12)
Al2^vi—Al2—Li2	115.91 (4)	Al2^vii—Li1—Cu1^vii	49.56 (8)
Al2^vii—Al2—Li2	112.79 (6)	Al2^viii—Li1—Cu1^vii	96.70 (18)
Al2^viii—Al2—Li2	61.92 (7)	Al2^vii—Li1—Cu1^viii	96.70 (18)
Al2^ix—Al2—Li2	167.20 (9)	Al2^viii—Li1—Cu1^viii	49.56 (8)
Al2^v—Al2—Li2	61.91 (7)	Cu1^vii—Li1—Cu1^viii	113.6 (2)
Li1^v—Al2—Li2	67.34 (10)	Al2^vii—Li1—Al2	55.81 (11)
Li1^ix—Al2—Li2	127.60 (14)	Al2^viii—Li1—Al2	55.81 (11)
Li2^vii—Al2—Li2	125.90 (12)	Cu1^vii—Li1—Al2	99.57 (14)
Cu1—Al2—Li1	73.64 (13)	Cu1^viii—Li1—Al2	99.57 (14)
Cu2—Al2—Li1	108.81 (13)	Al2^vii—Li1—Al1	144.1 (2)
Al2^vi—Al2—Li1	168.12 (13)	Al2^viii—Li1—Al1	113.36 (11)
Al2^vii—Al2—Li1	60.66 (11)	Cu1^vii—Li1—Al1	147.88 (17)
Al2^viii—Al2—Li1	60.66 (11)	Cu1^viii—Li1—Al1	95.12 (6)
Al2^ix—Al2—Li1	113.80 (7)	Al2—Li1—Al1	88.88 (16)
Al2^v—Al2—Li1	113.80 (7)	Al2^vii—Li1—Al1^iii	113.36 (11)
Li1^v—Al2—Li1	126.14 (15)	Al2^viii—Li1—Al1^iii	144.1 (2)
Li1^ix—Al2—Li1	126.14 (15)	Cu1^vii—Li1—Al1^iii	95.12 (6)
Li2^vii—Al2—Li1	66.32 (4)	Cu1^viii—Li1—Al1^iii	147.88 (17)
Li2—Al2—Li1	66.32 (4)	Al2—Li1—Al1^iii	88.88 (16)
Al3^x—Al3—Cu1^xi	115.40 (3)	Al1—Li1—Al1^iii	53.83 (12)
Al3^x—Al3—Cu1^viii	115.40 (3)	Al2^vii—Li1—Mg1^ii	149.24 (12)
Cu1^xi—Al3—Cu1^viii	129.20 (6)	Al2^viii—Li1—Mg1^ii	149.24 (12)
Al3^x—Al3—Mg1	180.0	Cu1^vii—Li1—Mg1^ii	99.84 (14)
Cu1^xi—Al3—Mg1	64.60 (3)	Cu1^viii—Li1—Mg1^ii	99.84 (14)
Cu1^viii—Al3—Mg1	64.60 (3)	Al2—Li1—Mg1^ii	144.1 (2)
Al3^x—Al3—Mg1^xii	66.20 (3)	Al1—Li1—Mg1^ii	59.56 (12)
Cu1^xi—Al3—Mg1^xii	99.966 (6)	Al1^iii—Li1—Mg1^ii	59.56 (12)
Cu1^viii—Al3—Mg1^xii	99.966 (6)	Al2^vii—Li1—Al1^i	145.22 (17)
Mg1—Al3—Mg1^xii	113.80 (3)	Al2^viii—Li1—Al1^i	91.40 (6)
Al3^x—Al3—Mg1^ii	66.20 (3)	Cu1^vii—Li1—Al1^i	144.8 (2)
Cu1^xi—Al3—Mg1^ii	99.966 (6)	Cu1^viii—Li1—Al1^i	50.06 (3)
Cu1^viii—Al3—Mg1^ii	99.966 (6)	Al2—Li1—Al1^i	113.15 (12)
Mg1—Al3—Mg1^ii	113.80 (3)	Al1—Li1—Al1^i	49.60 (7)
Mg1^xii—Al3—Mg1^ii	132.40 (6)	Al1^iii—Li1—Al1^i	98.10 (17)
Al2—Cu1—Al1^ii	117.882 (18)	Mg1^ii—Li1—Al1^i	60.64 (10)
Al2—Cu1—Al1^xiii	117.882 (18)	Al2^vii—Li1—Al1^xxv	91.40 (6)
Al1^ii—Cu1—Al1^xiii	121.66 (4)	Al2^viii—Li1—Al1^xxv	145.22 (17)
Al2—Cu1—Al1^iii	110.65 (3)	Cu1^vii—Li1—Al1^xxv	50.06 (3)
Al1^ii—Cu1—Al1^iii	113.21 (2)	Cu1^viii—Li1—Al1^xxv	144.8 (2)
Al1^xiii—Cu1—Al1^iii	59.36 (2)	Al2—Li1—Al1^xxv	113.15 (12)
Al2—Cu1—Al1	110.65 (3)	Al1—Li1—Al1^xxv	98.10 (17)
Al1^ii—Cu1—Al1	59.36 (2)	Al1^iii—Li1—Al1^xxv	49.60 (7)
Al1^xiii—Cu1—Al1	113.21 (2)	Mg1^ii—Li1—Al1^xxv	60.64 (10)
Al1^iii—Cu1—Al1	62.33 (3)	Al1^i—Li1—Al1^xxv	121.3 (2)
Al2—Cu1—Al3^v	126.36 (4)	Al2^vii—Li1—Li2^vii	56.67 (13)
Al1^ii—Cu1—Al3^v	67.17 (2)	Al2^viii—Li1—Li2^vii	100.8 (2)
Al1^xiii—Cu1—Al3^v	67.17 (2)	Cu1^vii—Li1—Li2^vii	61.23 (4)
Al1^iii—Cu1—Al3^v	114.75 (3)	Cu1^viii—Li1—Li2^vii	150.3 (3)
Al1—Cu1—Al3^v	114.76 (3)	Al2—Li1—Li2^vii	56.01 (14)
Al2—Cu1—Li1^ix	63.59 (12)	Al1—Li1—Li2^vii	100.47 (19)
Al1^ii—Cu1—Li1^ix	125.85 (11)	Al1^iii—Li1—Li2^vii	56.75 (14)
Al1^xiii—Cu1—Li1^ix	68.59 (11)	Mg1^ii—Li1—Li2^vii	109.85 (19)
Al1^iii—Cu1—Li1^ix	115.44 (11)	Al1^i—Li1—Li2^vii	150.0 (2)
Al1—Cu1—Li1^ix	173.24 (12)	Al1^xxv—Li1—Li2^vii	57.34 (12)
Al3^v—Cu1—Li1^ix	72.00 (12)	Al2^vii—Li1—Li2	100.8 (2)
Al2—Cu1—Li1^v	63.59 (12)	Al2^viii—Li1—Li2	56.67 (13)
Al1^ii—Cu1—Li1^v	68.59 (11)	Cu1^vii—Li1—Li2	150.3 (3)
Al1^xiii—Cu1—Li1^v	125.85 (11)	Cu1^viii—Li1—Li2	61.23 (4)
Al1^iii—Cu1—Li1^v	173.24 (12)	Al2—Li1—Li2	56.01 (14)
Al1—Cu1—Li1^v	115.44 (11)	Al1—Li1—Li2	56.75 (14)
Al3^v—Cu1—Li1^v	72.00 (12)	Al1^iii—Li1—Li2	100.47 (19)
Li1^ix—Cu1—Li1^v	66.0 (2)	Mg1^ii—Li1—Li2	109.85 (19)
Al2—Cu1—Mg1^v	175.66 (4)	Al1^i—Li1—Li2	57.34 (12)
Al1^ii—Cu1—Mg1^v	62.875 (19)	Al1^xxv—Li1—Li2	150.0 (2)
Al1^xiii—Cu1—Mg1^v	62.875 (19)	Li2^vii—Li1—Li2	107.5 (2)
Al1^iii—Cu1—Mg1^v	65.76 (3)	Al2—Li2—Al2^v	56.17 (14)
Al1—Cu1—Mg1^v	65.76 (3)	Al2—Li2—Al2^viii	56.17 (14)
Al3^v—Cu1—Mg1^v	57.97 (4)	Al2^v—Li2—Al2^viii	56.17 (14)
Li1^ix—Cu1—Mg1^v	119.82 (12)	Al2—Li2—Al1^v	113.73 (8)
Li1^v—Cu1—Mg1^v	119.82 (12)	Al2^v—Li2—Al1^v	90.61 (6)
Al2—Cu1—Li2^vii	61.01 (14)	Al2^viii—Li2—Al1^v	146.03 (17)
Al1^ii—Cu1—Li2^vii	170.17 (2)	Al2—Li2—Al1^viii	146.03 (17)
Al1^xiii—Cu1—Li2^vii	63.28 (12)	Al2^v—Li2—Al1^viii	113.73 (8)
Al1^iii—Cu1—Li2^vii	60.77 (11)	Al2^viii—Li2—Al1^viii	90.61 (6)
Al1—Cu1—Li2^vii	111.24 (4)	Al1^v—Li2—Al1^viii	97.75 (17)
Al3^v—Cu1—Li2^vii	121.93 (6)	Al2—Li2—Al1	90.61 (6)
Li1^ix—Cu1—Li2^vii	63.29 (12)	Al2^v—Li2—Al1	146.03 (17)
Li1^v—Cu1—Li2^vii	116.44 (16)	Al2^viii—Li2—Al1	113.73 (8)
Mg1^v—Cu1—Li2^vii	117.42 (14)	Al1^v—Li2—Al1	97.75 (17)
Al2—Cu1—Li2	61.02 (14)	Al1^viii—Li2—Al1	97.75 (17)
Al1^ii—Cu1—Li2	63.28 (12)	Al2—Li2—Al1^iv	147.47 (16)
Al1^xiii—Cu1—Li2	170.17 (2)	Al2^v—Li2—Al1^iv	92.88 (5)
Al1^iii—Cu1—Li2	111.24 (4)	Al2^viii—Li2—Al1^iv	117.62 (8)
Al1—Cu1—Li2	60.77 (11)	Al1^v—Li2—Al1^iv	50.78 (7)
Al3^v—Cu1—Li2	121.93 (6)	Al1^viii—Li2—Al1^iv	50.78 (7)
Li1^ix—Cu1—Li2	116.44 (16)	Al1—Li2—Al1^iv	117.8 (3)
Li1^v—Cu1—Li2	63.29 (12)	Al2—Li2—Al1^ii	92.88 (5)
Mg1^v—Cu1—Li2	117.42 (14)	Al2^v—Li2—Al1^ii	117.62 (8)
Li2^vii—Cu1—Li2	110.5 (2)	Al2^viii—Li2—Al1^ii	147.47 (16)
Al2—Cu1—Li1	60.37 (11)	Al1^v—Li2—Al1^ii	50.78 (7)
Al1^ii—Cu1—Li1	110.53 (4)	Al1^viii—Li2—Al1^ii	117.8 (3)
Al1^xiii—Cu1—Li1	110.53 (4)	Al1—Li2—Al1^ii	50.79 (7)
Al1^iii—Cu1—Li1	59.78 (9)	Al1^iv—Li2—Al1^ii	93.69 (17)
Al1—Cu1—Li1	59.78 (9)	Al2—Li2—Al1^i	117.62 (8)
Al3^v—Cu1—Li1	173.27 (11)	Al2^v—Li2—Al1^i	147.47 (16)
Li1^ix—Cu1—Li1	113.47 (18)	Al2^viii—Li2—Al1^i	92.88 (5)
Li1^v—Cu1—Li1	113.47 (18)	Al1^v—Li2—Al1^i	117.8 (3)
Mg1^v—Cu1—Li1	115.30 (12)	Al1^viii—Li2—Al1^i	50.78 (7)
Li2^vii—Cu1—Li1	59.97 (6)	Al1—Li2—Al1^i	50.78 (7)
Li2—Cu1—Li1	59.97 (6)	Al1^iv—Li2—Al1^i	93.69 (17)
Al2^xiv—Cu2—Al2^v	180.00 (5)	Al1^ii—Li2—Al1^i	93.69 (17)
Al2^xiv—Cu2—Al2^xv	63.966 (12)	Al2—Li2—Li2^iv	147.07 (9)
Al2^v—Cu2—Al2^xv	116.034 (12)	Al2^v—Li2—Li2^iv	147.07 (9)
Al2^xiv—Cu2—Al2^viii	116.034 (12)	Al2^viii—Li2—Li2^iv	147.07 (9)
Al2^v—Cu2—Al2^viii	63.966 (12)	Al1^v—Li2—Li2^iv	60.44 (13)
Al2^xv—Cu2—Al2^viii	116.034 (12)	Al1^viii—Li2—Li2^iv	60.44 (13)
Al2^xiv—Cu2—Al2^xvi	63.966 (12)	Al1—Li2—Li2^iv	60.44 (13)
Al2^v—Cu2—Al2^xvi	116.034 (12)	Al1^iv—Li2—Li2^iv	57.39 (13)
Al2^xv—Cu2—Al2^xvi	63.966 (12)	Al1^ii—Li2—Li2^iv	57.39 (13)
Al2^viii—Cu2—Al2^xvi	180.00 (2)	Al1^i—Li2—Li2^iv	57.39 (13)
Al2^xiv—Cu2—Al2^vi	116.034 (12)	Al2—Li2—Cu1^v	98.23 (17)
Al2^v—Cu2—Al2^vi	63.966 (12)	Al2^v—Li2—Cu1^v	47.52 (6)
Al2^xv—Cu2—Al2^vi	118.62 (5)	Al2^viii—Li2—Cu1^v	96.52 (16)
Al2^viii—Cu2—Al2^vi	116.034 (12)	Al1^v—Li2—Cu1^v	50.55 (2)
Al2^xvi—Cu2—Al2^vi	63.966 (12)	Al1^viii—Li2—Cu1^v	91.92 (5)
Al2^xiv—Cu2—Al2^xvii	63.966 (12)	Al1—Li2—Cu1^v	147.98 (17)
Al2^v—Cu2—Al2^xvii	116.034 (12)	Al1^iv—Li2—Cu1^v	49.30 (2)
Al2^xv—Cu2—Al2^xvii	61.38 (5)	Al1^ii—Li2—Cu1^v	97.85 (6)
Al2^viii—Cu2—Al2^xvii	63.966 (12)	Al1^i—Li2—Cu1^v	141.66 (16)
Al2^xvi—Cu2—Al2^xvii	116.034 (12)	Li2^iv—Li2—Cu1^v	99.57 (14)
Al2^vi—Cu2—Al2^xvii	180.00 (5)	Al2—Li2—Cu1^viii	96.52 (16)
Al2^xiv—Cu2—Al2^xviii	116.034 (12)	Al2^v—Li2—Cu1^viii	98.23 (17)
Al2^v—Cu2—Al2^xviii	63.966 (12)	Al2^viii—Li2—Cu1^viii	47.52 (6)
Al2^xv—Cu2—Al2^xviii	63.966 (12)	Al1^v—Li2—Cu1^viii	147.98 (17)
Al2^viii—Cu2—Al2^xviii	118.62 (5)	Al1^viii—Li2—Cu1^viii	50.55 (2)
Al2^xvi—Cu2—Al2^xviii	61.38 (5)	Al1—Li2—Cu1^viii	91.92 (5)
Al2^vi—Cu2—Al2^xviii	63.966 (12)	Al1^iv—Li2—Cu1^viii	97.85 (6)
Al2^xvii—Cu2—Al2^xviii	116.034 (12)	Al1^ii—Li2—Cu1^viii	141.66 (16)
Al2^xiv—Cu2—Al2^vii	63.966 (12)	Al1^i—Li2—Cu1^viii	49.30 (2)
Al2^v—Cu2—Al2^vii	116.034 (12)	Li2^iv—Li2—Cu1^viii	99.57 (14)
Al2^xv—Cu2—Al2^vii	116.034 (12)	Cu1^v—Li2—Cu1^viii	117.29 (8)

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