Crystal structure of Al8.77Fe0.80Ni1.20Si0.23

Chen, M.; Fan, C.; Wen, B.; Zhang, L.

doi:10.1107/S241431462600266X

inorganic compounds

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ISSN: 2414-3146

Volume 11| Part 3| March 2026| x260266

https://doi.org/10.1107/S241431462600266X

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Crystal structure of Al_8.77Fe_0.80Ni_1.20Si_0.23

Mei Chen,^a Changzeng Fan,^a,^b ^* Bin Wen ^a and Lifeng Zhang ^a,^c

^aState Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, People's Republic of China, ^bHebei Key Lab for Optimizing Metal Product Technology and Performance, Yanshan University, Qinhuangdao 066004, People's Republic of China, and ^cSchool of Mechanical and Materials Engineering, North China University of Technology, Beijing 100144, People's Republic of China
^*Correspondence e-mail: [email protected]

Edited by S. Bernès, Benemérita Universidad Autónoma de Puebla, México (Received 7 January 2026; accepted 11 March 2026; online 19 March 2026)

The Al_8.77Fe_0.80Ni_1.20Si_0.23 (aluminium iron nickel silicate) phase, obtained via high-pressure sintering of an Al-rich prealloy (nominal composition Al_78.08Fe_8.65Ni_8.69Si_4.58), is characterized as a novel phase in the Al—Si—Ni—Fe quaternary system. The obtained phase crystallizes in the space group P2₁/c, with lattice parameters a = 6.2093 (9), b = 6.2579 (9), c = 8.5661 (12) Å, and β = 94.877 (5)°. It is isotypic with Al₉Fe_0.7Ni_1.28 [a = 6.2406 (1), b = 6.2993 (1), c = 8.5992 (1) Å, and β = 95.129 (1)°; Chumak et al. (2007 ). Intermetallics, 15, 1416–1424] and Co₂Al₉ [a = 6.2163 (3), b = 6.2883 (3), c = 8.5587 (3) Å, and β = 94.772 (4)°; Boström et al. (2005 ). Z. Anorg. Allg. Chem. 631, 534–541]. It features a co-occupancy of Al and Si atoms with a ratio of the refined site-occupancy factors of 0.88 (10):0.12 (10), as well a co-occupancy Ni/Fe with site-occupancy factors of 0.60 (4):0.40 (4).

Keywords: crystal structure; high-pressure; intermetallic; quaternary system.

CCDC reference: 2537011

Structure description

It has been reported that the solubility of Si in the Al₉FeNi phase is approximately 4 wt% (Belov et al., 2002 ), and this conclusion has been further validated by subsequent experimental investigations (Hao et al., 2014 ). In the current work, the nominal composition of the intermetallic compound Al_78.08Fe_8.65Ni_8.69Si_4.58 was designed on the basis of the reported Si solubility (4 wt%) in the Al₉FeNi phase. Via high-pressure sintering, laboratory experiments were carried out to investigate the formation behaviour of this phase; consequently, a crystalline intermetallic phase with a composition of Al_8.77Fe_0.80Ni_1.20Si_0.23 was successfully obtained. This phase shows remarkable structural similarities to Al₉Fe_0.7Ni_1.3 [a = 6.2406 (1), b = 6.2993 (1), c = 8.5992 (1) Å, and β = 95.129 (1)°] reported by Chumak et al. (2007), sharing identical space-group symmetry and analogous co-site occupancy characteristics. Al_8.77Fe_0.80Ni_1.20Si_0.23, along with Al₉Fe_0.7Ni_1.3 and other T₂Al₉-type compounds (T = Co, Rh, Ir), crystallizes in the space group P2₁/c (No. 14). The atomic distribution within the unit cell of Al_8.77Fe_0.80Ni_1.20Si_0.23 is illustrated in Fig. 1. The environment of atom Al5 is shown in Fig. 2. It is located at special position 2a (inversion centre) and is coordinated by 12 atoms, forming the centre of a distorted icosahedron.

Figure 1
The crystal structure of Al_8.77Fe_0.80Ni_1.20Si_0.23 (one unit cell), with displacement ellipsoids drawn at the 90% probability level.

Figure 2
(a) The icosahedron formed around the Al5 atom at the 2a site and (b) the environment of the Al5 atom, with displacement ellipsoids given at the 90% probability level. [Symmetry codes: (v) −x, −y + 1, −z; (vi) x, −y + $[{1\over 2}]$ , z − $[{1\over 2}]$ ; (viii) −x + 1, −y, −z; (xi) x, y − 1, z; (xii) −x, y − $[{1\over 2}]$ , −z + $[{1\over 2}]$ ; (xiii) x − 1, y, z; (xiv) −x, −y, −z.]

In this study, we refined the crystal structure model of Al_8.77Fe_0.80Ni_1.20Si_0.23 based on single-crystal X-ray diffraction data. Its composition was confirmed by EDX results (see the supporting information).

Synthesis and crystallization

High-purity aluminium (indicated purity 99.9%; 0.6528 g), iron (indicated purity 99.9%; 0.1516 g), nickel (indicated purity 99.9%; 0.1579 g), and silicon (indicated purity 99.9%; 0.0416 g) with a stoichiometric ratio of 78.08:8.65:8.69:4.58 were evenly mixed and fully ground in an agate mortar for 40 min. The homogenized powder was placed in a boron nitride furnace die with a diameter of 5 mm, compacted with a small rod, and subsequently subjected to high-pressure sintering using a six-anvil high-temperature and high-pressure apparatus. Cylindrical blocks without deformation and cracks were obtained. Details of high-pressure sintering experiments using six-anvil high-temperature and high-pressure equipment are described elsewhere (Liu & Fan, 2018 ). The sample was pressurized to 6 GPa and heated to 1676 K for 30 min., then cooled to 1131 K and held for 60 min., and finally rapidly cooled to room temperature by turning off the furnace power. A single crystal (0.08 × 0.07 × 0.06 mm³) was selected and mounted on a glass fibre for measurements.

Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1. To facilitate comparative analysis, the labelling scheme and atomic coordinates for Al_8.77Fe_0.80Ni_1.20Si_0.23 were taken from the corresponding data for Al₉Fe_0.7Ni_1.3 (Chumak et al., 2007). The occupancy factors for Al3 and Si3 atoms sharing the same site were refined to 0.88 (10) and 0.12 (10); the occupancy factors for Ni1 and Fe1 atoms sharing the same site were refined to 0.60 (4) and 0.40 (4), respectively. The maximum and minimum residual electron densities in the final difference map are located 1.35 Å from Al4 and 0.92 Å from Al3/Si3, respectively.

Table 1
Experimental details

Crystal data
Chemical formula	Al_8.77Fe_0.80Ni_1.20Si_0.23
M_r	358.20
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	296
a, b, c (Å)	6.2093 (9), 6.2579 (9), 8.5661 (12)
β (°)	94.877 (5)
V (Å³)	331.65 (8)
Z	2
Radiation type	Mo Kα
μ (mm⁻¹)	6.24
Crystal size (mm)	0.08 × 0.07 × 0.06

Data collection
Diffractometer	Bruker D8 Venture Photon 100 CMOS
Absorption correction	Multi-scan (SADABS; Krause et al., 2015 )
T_min, T_max	0.599, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections	7812, 769, 606
R_int	0.098
(sin θ/λ)_max (Å⁻¹)	0.650

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.037, 0.070, 1.08
No. of reflections	769
No. of parameters	54
Δρ_max, Δρ_min (e Å⁻³)	0.73, −0.68
Computer programs: APEX5 and SAINT (Bruker, 2023 ), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ), DIAMOND (Brandenburg & Putz, 2017 ) and publCIF (Westrip, 2010 ).

Structural data

CCDC reference: 2537011

Crystal structure: contains datablock I. DOI: https://doi.org/10.1107/S241431462600266X/bh4102sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S241431462600266X/bh4102Isup2.hkl

EDX spectra (supplementary material). DOI: https://doi.org/10.1107/S241431462600266X/bh4102sup3.docx

checkCIF report

Computing details top

Aluminium iron nickel silicate top

Crystal data top

Al_8.77Fe_0.80Ni_1.20Si_0.23	F(000) = 343
M_r = 358.20	D_x = 3.587 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 6.2093 (9) Å	Cell parameters from 2687 reflections
b = 6.2579 (9) Å	θ = 3.3–26.8°
c = 8.5661 (12) Å	µ = 6.24 mm⁻¹
β = 94.877 (5)°	T = 296 K
V = 331.65 (8) Å³	Lump, grey
Z = 2	0.08 × 0.07 × 0.06 mm

Data collection top

Bruker D8 Venture Photon 100 CMOS diffractometer	606 reflections with I > 2σ(I)
phi and ω scans	R_int = 0.098
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	θ_max = 27.5°, θ_min = 3.3°
T_min = 0.599, T_max = 0.746	h = −8→8
7812 measured reflections	k = −8→8
769 independent reflections	l = −11→11

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Primary atom site location: dual
R[F² > 2σ(F²)] = 0.037	Secondary atom site location: difference Fourier map
wR(F²) = 0.070	w = 1/[σ²(F_o²) + (0.0247P)² + 0.9238P] where P = (F_o² + 2F_c²)/3
S = 1.08	(Δ/σ)_max < 0.001
769 reflections	Δρ_max = 0.73 e Å⁻³
54 parameters	Δρ_min = −0.68 e Å⁻³

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Al1	0.0887 (2)	0.7113 (2)	0.22978 (17)	0.0100 (4)
Al2	0.2136 (2)	0.3882 (2)	0.04319 (17)	0.0103 (4)
Al3	0.4038 (2)	0.0285 (2)	0.26814 (17)	0.0107 (6)	0.88 (10)
Si3	0.4038 (2)	0.0285 (2)	0.26814 (17)	0.0107 (6)	0.12 (10)
Al4	0.6089 (2)	0.1934 (2)	0.00355 (17)	0.0091 (4)
Ni1	0.26441 (10)	0.37995 (10)	0.33345 (7)	0.0071 (2)	0.60 (4)
Fe1	0.26441 (10)	0.37995 (10)	0.33345 (7)	0.0071 (2)	0.40 (4)
Al5	0.000000	0.000000	0.000000	0.0140 (5)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Al1	0.0075 (8)	0.0099 (8)	0.0121 (8)	0.0032 (6)	−0.0011 (6)	0.0023 (6)
Al2	0.0095 (8)	0.0109 (8)	0.0104 (8)	0.0009 (6)	0.0006 (6)	−0.0026 (6)
Al3	0.0101 (9)	0.0095 (9)	0.0127 (10)	0.0018 (6)	0.0022 (6)	−0.0021 (6)
Si3	0.0101 (9)	0.0095 (9)	0.0127 (10)	0.0018 (6)	0.0022 (6)	−0.0021 (6)
Al4	0.0086 (7)	0.0077 (7)	0.0106 (8)	0.0005 (6)	−0.0010 (6)	−0.0001 (6)
Ni1	0.0060 (4)	0.0068 (4)	0.0085 (4)	−0.0005 (3)	−0.0002 (2)	0.0007 (3)
Fe1	0.0060 (4)	0.0068 (4)	0.0085 (4)	−0.0005 (3)	−0.0002 (2)	0.0007 (3)
Al5	0.0151 (11)	0.0088 (11)	0.0196 (12)	0.0002 (9)	0.0115 (9)	0.0017 (9)

Geometric parameters (Å, º) top

Al1—Ni1ⁱ	2.4521 (16)	Al3—Ni1	2.4456 (15)
Al1—Fe1	2.4727 (16)	Al3—Ni1^vii	2.4842 (15)
Al1—Ni1	2.4727 (16)	Al3—Al4^viii	2.706 (2)
Al1—Al5ⁱⁱ	2.6938 (15)	Al3—Al4^vii	2.873 (2)
Al1—Al2	2.730 (2)	Al3—Al4^ix	2.878 (2)
Al1—Al5ⁱ	2.7618 (15)	Al3—Al4	2.884 (2)
Al1—Al3ⁱⁱ	2.787 (2)	Si3—Fe1	2.4456 (15)
Al1—Al4ⁱⁱⁱ	2.833 (2)	Si3—Al4^viii	2.706 (2)
Al1—Al4^iv	2.918 (2)	Si3—Al4^vii	2.873 (2)
Al1—Al2^v	2.938 (2)	Si3—Al4^ix	2.878 (2)
Al2—Fe1	2.4801 (17)	Si3—Al4	2.884 (2)
Al2—Ni1	2.4801 (17)	Al4—Ni1^vii	2.4960 (16)
Al2—Ni1^vi	2.4980 (16)	Al4—Ni1^vi	2.5260 (16)
Al2—Al3^vi	2.773 (2)	Al4—Al5^x	2.7158 (15)
Al2—Al5	2.7774 (15)	Al4—Al4^viii	2.772 (3)
Al2—Al4	2.787 (2)	Ni1—Al5ⁱ	2.3861 (7)
Al2—Al4^iv	2.882 (2)	Fe1—Al5ⁱ	2.3861 (7)
Al2—Al3ⁱⁱⁱ	2.894 (2)

Ni1ⁱ—Al1—Ni1	143.05 (6)	Ni1^vii—Al4—Al1^vii	54.85 (4)
Ni1ⁱ—Al1—Al5ⁱⁱ	55.01 (3)	Ni1^vi—Al4—Al1^vii	160.56 (7)
Ni1—Al1—Al5ⁱⁱ	151.81 (6)	Al3^viii—Al4—Al1^vii	133.06 (7)
Ni1ⁱ—Al1—Al2	118.85 (7)	Al5^x—Al4—Al1^vii	59.65 (4)
Fe1—Al1—Al2	56.67 (5)	Al4^viii—Al4—Al1^vii	109.93 (8)
Ni1—Al1—Al2	56.67 (5)	Al2—Al4—Al1^vii	114.50 (7)
Al5ⁱⁱ—Al1—Al2	96.86 (6)	Ni1^vii—Al4—Al3ⁱⁱⁱ	102.61 (6)
Ni1ⁱ—Al1—Al5ⁱ	98.79 (5)	Ni1^vi—Al4—Al3ⁱⁱⁱ	117.03 (6)
Fe1—Al1—Al5ⁱ	53.90 (3)	Al3^viii—Al4—Al3ⁱⁱⁱ	163.69 (7)
Ni1—Al1—Al5ⁱ	53.90 (3)	Al5^x—Al4—Al3ⁱⁱⁱ	114.16 (6)
Al5ⁱⁱ—Al1—Al5ⁱ	152.94 (6)	Al4^viii—Al4—Al3ⁱⁱⁱ	127.65 (8)
Al2—Al1—Al5ⁱ	102.88 (6)	Al2—Al4—Al3ⁱⁱⁱ	61.48 (5)
Ni1ⁱ—Al1—Al3ⁱⁱ	108.97 (6)	Al1^vii—Al4—Al3ⁱⁱⁱ	58.46 (5)
Ni1—Al1—Al3ⁱⁱ	105.73 (6)	Ni1^vii—Al4—Al3^vi	165.23 (7)
Al5ⁱⁱ—Al1—Al3ⁱⁱ	72.93 (5)	Ni1^vi—Al4—Al3^vi	53.34 (4)
Al2—Al1—Al3ⁱⁱ	111.41 (6)	Al3^viii—Al4—Al3^vi	74.27 (4)
Al5ⁱ—Al1—Al3ⁱⁱ	115.49 (6)	Al5^x—Al4—Al3^vi	127.21 (6)
Ni1ⁱ—Al1—Al4ⁱⁱⁱ	135.55 (7)	Al4^viii—Al4—Al3^vi	109.07 (8)
Ni1—Al1—Al4ⁱⁱⁱ	55.63 (4)	Al2—Al4—Al3^vi	58.60 (5)
Al5ⁱⁱ—Al1—Al4ⁱⁱⁱ	134.11 (6)	Al1^vii—Al4—Al3^vi	139.88 (7)
Al2—Al1—Al4ⁱⁱⁱ	103.95 (6)	Al3ⁱⁱⁱ—Al4—Al3^vi	89.98 (6)
Al5ⁱ—Al1—Al4ⁱⁱⁱ	58.06 (4)	Ni1^vii—Al4—Al2^iv	133.30 (7)
Al3ⁱⁱ—Al1—Al4ⁱⁱⁱ	61.49 (5)	Ni1^vi—Al4—Al2^iv	113.59 (6)
Ni1ⁱ—Al1—Al4^iv	112.10 (6)	Al3^viii—Al4—Al2^iv	109.29 (6)
Ni1—Al1—Al4^iv	97.32 (6)	Al5^x—Al4—Al2^iv	92.90 (5)
Al5ⁱⁱ—Al1—Al4^iv	57.72 (4)	Al4^viii—Al4—Al2^iv	169.21 (9)
Al2—Al1—Al4^iv	61.25 (5)	Al2—Al4—Al2^iv	88.33 (6)
Al5ⁱ—Al1—Al4^iv	149.07 (6)	Al1^vii—Al4—Al2^iv	80.86 (6)
Al3ⁱⁱ—Al1—Al4^iv	56.57 (5)	Al3ⁱⁱⁱ—Al4—Al2^iv	57.62 (5)
Al4ⁱⁱⁱ—Al1—Al4^iv	98.02 (6)	Al3^vi—Al4—Al2^iv	60.33 (5)
Ni1ⁱ—Al1—Al2^v	54.31 (4)	Ni1^vii—Al4—Al3	54.43 (4)
Ni1—Al1—Al2^v	109.91 (6)	Ni1^vi—Al4—Al3	88.81 (5)
Al5ⁱⁱ—Al1—Al2^v	58.91 (4)	Al3^viii—Al4—Al3	120.65 (6)
Al2—Al1—Al2^v	64.61 (6)	Al5^x—Al4—Al3	107.72 (6)
Al5ⁱ—Al1—Al2^v	113.96 (6)	Al4^viii—Al4—Al3	57.12 (6)
Al3ⁱⁱ—Al1—Al2^v	129.75 (7)	Al2—Al4—Al3	66.94 (5)
Al4ⁱⁱⁱ—Al1—Al2^v	165.48 (7)	Al1^vii—Al4—Al3	71.77 (6)
Al4^iv—Al1—Al2^v	84.43 (6)	Al3ⁱⁱⁱ—Al4—Al3	71.74 (4)
Ni1—Al2—Ni1^vi	133.95 (6)	Al3^vi—Al4—Al3	124.64 (7)
Fe1—Al2—Al1	56.41 (5)	Al2^iv—Al4—Al3	129.35 (7)
Ni1—Al2—Al1	56.41 (5)	Al5^x—Al4—Si3	107.72 (6)
Ni1^vi—Al2—Al1	167.97 (7)	Al4^viii—Al4—Si3	57.12 (6)
Ni1—Al2—Al3^vi	145.96 (7)	Al2—Al4—Si3	66.94 (5)
Ni1^vi—Al2—Al3^vi	54.99 (4)	Al1^vii—Al4—Si3	71.77 (6)
Al1—Al2—Al3^vi	121.39 (7)	Al2^iv—Al4—Si3	129.35 (7)
Fe1—Al2—Al5	97.70 (5)	Al5ⁱ—Ni1—Al3	134.01 (4)
Ni1—Al2—Al5	97.70 (5)	Al5ⁱ—Ni1—Al1^xii	67.65 (4)
Ni1^vi—Al2—Al5	53.47 (3)	Al3—Ni1—Al1^xii	83.66 (5)
Al1—Al2—Al5	124.72 (6)	Al5ⁱ—Ni1—Al1	69.25 (4)
Al3^vi—Al2—Al5	106.51 (6)	Al3—Ni1—Al1	145.68 (6)
Fe1—Al2—Al4	94.29 (6)	Al1^xii—Ni1—Al1	85.56 (3)
Ni1—Al2—Al4	94.29 (6)	Al5ⁱ—Ni1—Al2	123.88 (4)
Ni1^vi—Al2—Al4	56.78 (4)	Al3—Ni1—Al2	78.86 (5)
Al1—Al2—Al4	133.79 (7)	Al1^xii—Ni1—Al2	75.66 (5)
Al3^vi—Al2—Al4	62.33 (5)	Al1—Ni1—Al2	66.91 (5)
Al5—Al2—Al4	90.96 (5)	Al5ⁱ—Ni1—Al3ⁱⁱⁱ	136.46 (4)
Ni1—Al2—Al4^iv	98.08 (6)	Al3—Ni1—Al3ⁱⁱⁱ	86.35 (3)
Ni1^vi—Al2—Al4^iv	115.93 (6)	Al1^xii—Ni1—Al3ⁱⁱⁱ	146.76 (6)
Al1—Al2—Al4^iv	62.58 (5)	Al1—Ni1—Al3ⁱⁱⁱ	85.07 (5)
Al3^vi—Al2—Al4^iv	61.04 (5)	Al2—Ni1—Al3ⁱⁱⁱ	71.32 (5)
Al5—Al2—Al4^iv	163.76 (6)	Al5ⁱ—Ni1—Al4ⁱⁱⁱ	67.55 (4)
Al4—Al2—Al4^iv	91.67 (6)	Al3—Ni1—Al4ⁱⁱⁱ	137.22 (6)
Ni1—Al2—Al3ⁱⁱⁱ	54.41 (4)	Al1^xii—Ni1—Al4ⁱⁱⁱ	134.03 (5)
Ni1^vi—Al2—Al3ⁱⁱⁱ	117.23 (6)	Al1—Ni1—Al4ⁱⁱⁱ	69.52 (5)
Al1—Al2—Al3ⁱⁱⁱ	73.08 (6)	Al2—Ni1—Al4ⁱⁱⁱ	123.48 (5)
Al3^vi—Al2—Al3ⁱⁱⁱ	91.65 (6)	Al3ⁱⁱⁱ—Ni1—Al4ⁱⁱⁱ	70.77 (5)
Al5—Al2—Al3ⁱⁱⁱ	134.41 (6)	Al5ⁱ—Ni1—Al2^ix	69.27 (4)
Al4—Al2—Al3ⁱⁱⁱ	60.72 (5)	Al3—Ni1—Al2^ix	68.24 (5)
Al4^iv—Al2—Al3ⁱⁱⁱ	59.76 (5)	Al1^xii—Ni1—Al2^ix	72.81 (5)
Ni1—Al2—Al1^v	144.26 (6)	Al1—Ni1—Al2^ix	137.97 (5)
Ni1^vi—Al2—Al1^v	52.87 (4)	Al2—Ni1—Al2^ix	136.22 (4)
Al1—Al2—Al1^v	115.39 (6)	Al3ⁱⁱⁱ—Ni1—Al2^ix	131.50 (5)
Al3^vi—Al2—Al1^v	69.70 (5)	Al4ⁱⁱⁱ—Ni1—Al2^ix	100.29 (6)
Al5—Al2—Al1^v	56.15 (4)	Al5ⁱ—Ni1—Al4^ix	107.72 (4)
Al4—Al2—Al1^v	108.67 (6)	Al3—Ni1—Al4^ix	70.71 (5)
Al4^iv—Al2—Al1^v	107.94 (6)	Al1^xii—Ni1—Al4^ix	138.31 (6)
Al3ⁱⁱⁱ—Al2—Al1^v	161.34 (7)	Al1—Ni1—Al4^ix	133.30 (5)
Ni1—Al3—Ni1^vii	137.46 (7)	Al2—Ni1—Al4^ix	127.69 (5)
Ni1—Al3—Al4^viii	132.33 (7)	Al3ⁱⁱⁱ—Ni1—Al4^ix	65.36 (5)
Ni1^vii—Al3—Al4^viii	58.06 (4)	Al4ⁱⁱⁱ—Ni1—Al4^ix	66.99 (6)
Ni1—Al3—Al2^ix	56.78 (4)	Al2^ix—Ni1—Al4^ix	67.39 (5)
Ni1^vii—Al3—Al2^ix	142.53 (7)	Al5ⁱ—Fe1—Si3	134.01 (4)
Al4^viii—Al3—Al2^ix	147.55 (7)	Al5ⁱ—Fe1—Al1^xii	67.65 (4)
Ni1—Al3—Al1^xi	114.14 (6)	Al5ⁱ—Fe1—Al1	69.25 (4)
Ni1^vii—Al3—Al1^xi	106.68 (6)	Si3—Fe1—Al1	145.68 (6)
Al4^viii—Al3—Al1^xi	64.16 (5)	Al1^xii—Fe1—Al1	85.56 (3)
Al2^ix—Al3—Al1^xi	83.61 (6)	Al5ⁱ—Fe1—Al2	123.88 (4)
Ni1—Al3—Al4^vii	118.03 (6)	Si3—Fe1—Al2	78.86 (5)
Ni1^vii—Al3—Al4^vii	92.11 (6)	Al1^xii—Fe1—Al2	75.66 (5)
Al4^viii—Al3—Al4^vii	102.15 (5)	Al1—Fe1—Al2	66.91 (5)
Al2^ix—Al3—Al4^vii	61.35 (5)	Al5ⁱ—Fe1—Al4ⁱⁱⁱ	67.55 (4)
Al1^xi—Al3—Al4^vii	60.05 (5)	Al1^xii—Fe1—Al4ⁱⁱⁱ	134.03 (5)
Ni1—Al3—Al4^ix	55.95 (4)	Al1—Fe1—Al4ⁱⁱⁱ	69.52 (5)
Ni1^vii—Al3—Al4^ix	98.09 (6)	Al2—Fe1—Al4ⁱⁱⁱ	123.48 (5)
Al4^viii—Al3—Al4^ix	153.13 (6)	Al5ⁱ—Fe1—Al2^ix	69.27 (4)
Al2^ix—Al3—Al4^ix	59.07 (5)	Al1^xii—Fe1—Al2^ix	72.81 (5)
Al1^xi—Al3—Al4^ix	141.07 (7)	Al1—Fe1—Al2^ix	137.97 (5)
Al4^vii—Al3—Al4^ix	90.02 (6)	Al2—Fe1—Al2^ix	136.22 (4)
Ni1—Al3—Al4	92.66 (6)	Al4ⁱⁱⁱ—Fe1—Al2^ix	100.29 (6)
Ni1^vii—Al3—Al4	54.81 (4)	Al5ⁱ—Fe1—Al4^ix	107.72 (4)
Al4^viii—Al3—Al4	59.35 (6)	Al1^xii—Fe1—Al4^ix	138.31 (6)
Al2^ix—Al3—Al4	148.10 (7)	Al1—Fe1—Al4^ix	133.30 (5)
Al1^xi—Al3—Al4	120.99 (7)	Al2—Fe1—Al4^ix	127.69 (5)
Al4^vii—Al3—Al4	146.70 (7)	Al4ⁱⁱⁱ—Fe1—Al4^ix	66.99 (6)
Al4^ix—Al3—Al4	97.79 (5)	Al2^ix—Fe1—Al4^ix	67.39 (5)
Ni1—Al3—Al2^vii	115.77 (6)	Ni1^vi—Al5—Ni1^xii	180.00 (4)
Ni1^vii—Al3—Al2^vii	54.27 (4)	Ni1^vi—Al5—Al1^xi	122.66 (3)
Al4^viii—Al3—Al2^vii	106.69 (6)	Ni1^xii—Al5—Al1^xi	57.34 (3)
Al2^ix—Al3—Al2^vii	88.35 (6)	Ni1^vi—Al5—Al1^v	57.34 (3)
Al1^xi—Al3—Al2^vii	112.61 (6)	Ni1^xii—Al5—Al1^v	122.66 (3)
Al4^vii—Al3—Al2^vii	57.80 (5)	Al1^xi—Al5—Al1^v	180.0
Al4^ix—Al3—Al2^vii	59.90 (5)	Ni1^vi—Al5—Al4^viii	58.15 (3)
Al4—Al3—Al2^vii	98.68 (6)	Ni1^xii—Al5—Al4^viii	121.85 (3)
Al4^viii—Si3—Al2^ix	147.55 (7)	Al1^xi—Al5—Al4^viii	65.28 (4)
Al4^viii—Si3—Al1^xi	64.16 (5)	Al1^v—Al5—Al4^viii	114.72 (4)
Al2^ix—Si3—Al1^xi	83.61 (6)	Ni1^vi—Al5—Al4^xiii	121.85 (3)
Al4^viii—Si3—Al4^vii	102.15 (5)	Ni1^xii—Al5—Al4^xiii	58.15 (3)
Al2^ix—Si3—Al4^vii	61.35 (5)	Al1^xi—Al5—Al4^xiii	114.72 (4)
Al1^xi—Si3—Al4^vii	60.05 (5)	Al1^v—Al5—Al4^xiii	65.28 (4)
Al4^viii—Si3—Al4^ix	153.13 (6)	Al4^viii—Al5—Al4^xiii	180.00 (3)
Al2^ix—Si3—Al4^ix	59.07 (5)	Ni1^vi—Al5—Al1^xii	123.15 (3)
Al1^xi—Si3—Al4^ix	141.07 (7)	Ni1^xii—Al5—Al1^xii	56.85 (3)
Al4^vii—Si3—Al4^ix	90.02 (6)	Al1^xi—Al5—Al1^xii	75.622 (19)
Fe1—Si3—Al4	92.66 (6)	Al1^v—Al5—Al1^xii	104.378 (19)
Al4^viii—Si3—Al4	59.35 (6)	Al4^viii—Al5—Al1^xii	117.72 (4)
Al2^ix—Si3—Al4	148.10 (7)	Al4^xiii—Al5—Al1^xii	62.28 (4)
Al1^xi—Si3—Al4	120.99 (7)	Ni1^vi—Al5—Al1^vi	56.85 (3)
Al4^vii—Si3—Al4	146.70 (7)	Ni1^xii—Al5—Al1^vi	123.15 (3)
Al4^ix—Si3—Al4	97.79 (5)	Al1^xi—Al5—Al1^vi	104.378 (19)
Al4^viii—Si3—Al2^vii	106.69 (6)	Al1^v—Al5—Al1^vi	75.622 (19)
Al2^ix—Si3—Al2^vii	88.35 (6)	Al4^viii—Al5—Al1^vi	62.28 (4)
Al1^xi—Si3—Al2^vii	112.61 (6)	Al4^xiii—Al5—Al1^vi	117.72 (4)
Al4^vii—Si3—Al2^vii	57.80 (5)	Al1^xii—Al5—Al1^vi	180.00 (3)
Al4^ix—Si3—Al2^vii	59.90 (5)	Ni1^vi—Al5—Al2^xiv	122.74 (3)
Al4—Si3—Al2^vii	98.68 (6)	Ni1^xii—Al5—Al2^xiv	57.26 (3)
Ni1^vii—Al4—Ni1^vi	113.01 (6)	Al1^xi—Al5—Al2^xiv	64.94 (4)
Ni1^vii—Al4—Al3^viii	93.58 (6)	Al1^v—Al5—Al2^xiv	115.06 (4)
Ni1^vi—Al4—Al3^viii	56.57 (5)	Al4^viii—Al5—Al2^xiv	91.48 (4)
Ni1^vii—Al4—Al5^x	54.30 (3)	Al4^xiii—Al5—Al2^xiv	88.52 (4)
Ni1^vi—Al4—Al5^x	128.81 (6)	Al1^xii—Al5—Al2^xiv	113.79 (4)
Al3^viii—Al4—Al5^x	73.87 (5)	Al1^vi—Al5—Al2^xiv	66.21 (4)
Ni1^vii—Al4—Al4^viii	57.02 (5)	Ni1^vi—Al5—Al2	57.26 (3)
Ni1^vi—Al4—Al4^viii	55.99 (5)	Ni1^xii—Al5—Al2	122.74 (3)
Al3^viii—Al4—Al4^viii	63.53 (6)	Al1^xi—Al5—Al2	115.06 (4)
Al5^x—Al4—Al4^viii	92.61 (7)	Al1^v—Al5—Al2	64.94 (4)
Ni1^vii—Al4—Al2	120.96 (6)	Al4^viii—Al5—Al2	88.52 (4)
Ni1^vi—Al4—Al2	55.83 (5)	Al4^xiii—Al5—Al2	91.48 (4)
Al3^viii—Al4—Al2	111.57 (7)	Al1^xii—Al5—Al2	66.21 (4)
Al5^x—Al4—Al2	173.66 (7)	Al1^vi—Al5—Al2	113.79 (4)
Al4^viii—Al4—Al2	87.21 (7)	Al2^xiv—Al5—Al2	180.0

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, y+1, z; (iii) −x+1, y+1/2, −z+1/2; (iv) −x+1, −y+1, −z; (v) −x, −y+1, −z; (vi) x, −y+1/2, z−1/2; (vii) −x+1, y−1/2, −z+1/2; (viii) −x+1, −y, −z; (ix) x, −y+1/2, z+1/2; (x) x+1, y, z; (xi) x, y−1, z; (xii) −x, y−1/2, −z+1/2; (xiii) x−1, y, z; (xiv) −x, −y, −z.

Funding information

Funding for this research was provided by: The National Natural Science Foundation of China (grant No. 52173231; grant No. U23A20537); The Innovation Ability Promotion Project of Hebei supported by Hebei Key Lab for Optimizing Metal Product Technology and Performance (grant No. 22567609H).

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