Crystal, electronic structure and hydrogenation properties of the Mg5.57Ni16Ge7.43 cluster phase with a new type of polyhedron

Pavlyuk, N.; Dmytriv, G.; Bondaruk, A.; Ciesielski, W.; Pavlyuk, V.

doi:10.1107/S2053229624003140

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Crystal, electronic structure and hydrogenation properties of the Mg_5.57Ni₁₆Ge_7.43 cluster phase with a new type of polyhedron

N. Pavlyuk, G. Dmytriv, A. Bondaruk, W. Ciesielski and V. Pavlyuk

The ternary germanide Mg_5.57Ni₁₆Ge_7.43 (cubic, space group Fm $\overline{3}$ m, cF116) belongs to the structural family based on the Th₆Mn₂₃-type. The Ge1 and Ge2 atoms fully occupy the 4a (m $\overline{3}$ m symmetry) and 24d (m.mm) sites, respectively. The Ni1 and Ni2 atoms both fully occupy two 32f sites (.3m symmetry). The Mg/Ge statistical mixture occupies the 24e site with 4m.m symmetry. The structure of the title compound contains a three-core-shell cluster. At (0,0,0), there is a Ge1 atom which is surrounded by eight Ni atoms at the vertices of a cube and consequently six Mg atoms at the vertices of an octahedron. These surrounded eight Ni and six Mg atoms form a [Ge1Ni₈(Mg/Ge)₆] rhombic dodecahedron with a coordination number of 14. The [GeNi₈(Mg/Ge)₆] rhombic dodecahedron is encapsulated within the [Ni₂₄] rhombicuboctahedron, which is again encapsulated within an [Ni₃₂(Mg/Ge)₂₄] pentacontatetrahedron; thus, the three-core-shell cluster [GeNi₈(Mg/Ge)₆@Ni₂₄@Ni₃₂(Mg/Ge)₂₄] results. The pentacontatetrahedron is a new representative of Pavlyuk's polyhedra group based on pentagonal, tetragonal and trigonal faces. The dominance of the metallic type of bonding between atoms in the Mg_5.57Ni₁₆Ge_7.43 structure is confirmed by the results of the electronic structure calculations. The hydrogen sorption capacity of this intermetallic at 570 K reaches 0.70 wt% H₂.

Keywords: crystal structure; electronic structure; clusters; convex polyhedra; intermetallics; hydride; ternary; germanide; hydrogenation.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229624003140/yp3234sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229624003140/yp3234Isup2.hkl Contains datablock I

CCDC reference: 2347669

Computing details top

Magnesium nickel germanide top

Crystal data top

Mg_5.57Ni₁₆Ge_7.43	Mo Kα radiation, λ = 0.71073 Å
M_r = 6454.98	Cell parameters from 131 reflections
Cubic, Fm3m	θ = 3.1–28.3°
a = 11.5036 (6) Å	µ = 33.85 mm⁻¹
V = 1522.3 (2) Å³	T = 293 K
Z = 1	Prism, metallic light grey
F(000) = 3010.1	0.06 × 0.05 × 0.03 mm
D_x = 7.041 Mg m⁻³

Data collection top

Oxford Diffraction Xcalibur3 CCD diffractometer	120 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.074
ω scans	θ_max = 28.3°, θ_min = 3.1°
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008)	h = −15→15
T_min = 0.470, T_max = 0.683	k = −15→15
12619 measured reflections	l = −15→15
131 independent reflections

Refinement top

Refinement on F²	14 parameters
Least-squares matrix: full	0 restraints
R[F² > 2σ(F²)] = 0.013	w = 1/[σ²(F_o²) + 35.3811P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.028	(Δ/σ)_max < 0.001
S = 1.25	Δρ_max = 0.63 e Å⁻³
131 reflections	Δρ_min = −0.63 e Å⁻³

Special details top

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.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ge1	0.0000	0.0000	0.0000	0.0040 (4)
Ge2	0.0000	0.2500	0.2500	0.00442 (18)
Ni1	0.33129 (4)	0.33129 (4)	0.33129 (4)	0.00491 (19)
Ni2	0.11860 (4)	0.11860 (4)	0.11860 (4)	0.00509 (19)
Mg	0.2959 (2)	0.0000	0.0000	0.0048 (4)	0.929 (4)
Ge	0.2959 (2)	0.0000	0.0000	0.0048 (4)	0.071 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ge1	0.0040 (4)	0.0040 (4)	0.0040 (4)	0.000	0.000	0.000
Ge2	0.0039 (4)	0.0047 (2)	0.0047 (2)	0.000	0.000	0.0002 (3)
Ni1	0.00491 (19)	0.00491 (19)	0.00491 (19)	0.00057 (18)	0.00057 (18)	0.00057 (18)
Ni2	0.00509 (19)	0.00509 (19)	0.00509 (19)	−0.00015 (18)	−0.00015 (18)	−0.00015 (18)
Mg	0.0073 (10)	0.0035 (6)	0.0035 (6)	0.000	0.000	0.000
Ge	0.0073 (10)	0.0035 (6)	0.0035 (6)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Ge1—Ni2	2.3631 (8)	Ni1—Ni1^x	2.6450 (14)
Ge1—Ni2ⁱ	2.3632 (8)	Ni1—Ni1^xii	2.6450 (14)
Ge1—Ni2ⁱⁱ	2.3632 (8)	Ni1—Ge^xx	2.7747 (7)
Ge1—Ni2ⁱⁱⁱ	2.3632 (8)	Ni1—Mg^xxi	2.7747 (7)
Ge1—Ni2^iv	2.3632 (8)	Ni1—Mg^xxii	2.7747 (7)
Ge1—Ni2^v	2.3632 (8)	Ni2—Ge2^xvii	2.5359 (3)
Ge1—Ni2^vi	2.3632 (8)	Ni2—Ge2^xv	2.5359 (3)
Ge1—Ni2^vii	2.3632 (8)	Ni2—Ni1^ix	2.5789 (7)
Ge2—Ni1^viii	2.3485 (1)	Ni2—Ni1^xii	2.5789 (7)
Ge2—Ni1^ix	2.3485 (1)	Ni2—Ni1^x	2.5789 (7)
Ge2—Ni1^x	2.3485 (1)	Ni2—Ni2ⁱⁱ	2.7288 (9)
Ge2—Ni1^xi	2.3485 (1)	Ni2—Ni2^vi	2.7288 (9)
Ge2—Ni2ⁱⁱ	2.5359 (3)	Ni2—Ni2^iv	2.7288 (9)
Ge2—Ni2^xii	2.5359 (3)	Ni2—Ge^xvii	2.8075 (17)
Ge2—Ni2^xiii	2.5359 (3)	Ni2—Ge^xv	2.8075 (17)
Ge2—Ni2	2.5359 (3)	Mg—Ni1^xii	2.7747 (7)
Ge2—Ge^xiv	2.9239 (4)	Mg—Ni1^xxiii	2.7747 (7)
Ge2—Mg^xv	2.9239 (4)	Mg—Ni1^xxiv	2.7747 (7)
Ge2—Mg^xvi	2.9239 (4)	Mg—Ni1^xxv	2.7747 (7)
Ge2—Mg^xvii	2.9239 (4)	Mg—Ni2^vii	2.8075 (17)
Ni1—Ge2^xviii	2.3485 (1)	Mg—Ni2^vi	2.8075 (17)
Ni1—Ge2^x	2.3485 (1)	Mg—Ni2^iv	2.8075 (17)
Ni1—Ge2^xix	2.3485 (1)	Mg—Ge2^xxvi	2.9239 (4)
Ni1—Ni2^x	2.5788 (7)	Mg—Ge2^xxvii	2.9239 (4)
Ni1—Ni2^xii	2.5788 (7)	Mg—Ge2^xv	2.9239 (4)
Ni1—Ni2^ix	2.5788 (7)	Mg—Ge2^xvii	2.9239 (4)
Ni1—Ni1^ix	2.6450 (14)

Ni2—Ge1—Ni2ⁱ	180.00 (4)	Ni1^x—Ni1—Mg^xxi	113.00 (4)
Ni2—Ge1—Ni2ⁱⁱ	70.5	Ni1^xii—Ni1—Mg^xxi	171.56 (5)
Ni2ⁱ—Ge1—Ni2ⁱⁱ	109.5	Ge^xx—Ni1—Mg^xxi	73.5
Ni2—Ge1—Ni2ⁱⁱⁱ	109.5	Ge2^xviii—Ni1—Mg^xxii	69.03 (2)
Ni2ⁱ—Ge1—Ni2ⁱⁱⁱ	70.5	Ge2^x—Ni1—Mg^xxii	69.03 (2)
Ni2ⁱⁱ—Ge1—Ni2ⁱⁱⁱ	70.5	Ge2^xix—Ni1—Mg^xxii	132.71 (6)
Ni2—Ge1—Ni2^iv	70.5	Ni2^x—Ni1—Mg^xxii	122.689 (18)
Ni2ⁱ—Ge1—Ni2^iv	109.5	Ni2^xii—Ni1—Mg^xxii	122.689 (18)
Ni2ⁱⁱ—Ge1—Ni2^iv	109.5	Ni2^ix—Ni1—Mg^xxii	63.13 (5)
Ni2ⁱⁱⁱ—Ge1—Ni2^iv	180.00 (6)	Ni1^ix—Ni1—Mg^xxii	171.56 (5)
Ni2—Ge1—Ni2^v	109.5	Ni1^x—Ni1—Mg^xxii	113.00 (4)
Ni2ⁱ—Ge1—Ni2^v	70.529 (1)	Ni1^xii—Ni1—Mg^xxii	113.00 (4)
Ni2ⁱⁱ—Ge1—Ni2^v	70.5	Ge^xx—Ni1—Mg^xxii	73.5
Ni2ⁱⁱⁱ—Ge1—Ni2^v	109.5	Mg^xxi—Ni1—Mg^xxii	73.51 (7)
Ni2^iv—Ge1—Ni2^v	70.5	Ge1—Ni2—Ge2^xvii	112.187 (17)
Ni2—Ge1—Ni2^vi	70.5	Ge1—Ni2—Ge2	112.187 (17)
Ni2ⁱ—Ge1—Ni2^vi	109.5	Ge2^xvii—Ni2—Ge2	106.624 (19)
Ni2ⁱⁱ—Ge1—Ni2^vi	109.5	Ge1—Ni2—Ge2^xv	112.187 (17)
Ni2ⁱⁱⁱ—Ge1—Ni2^vi	70.5	Ge2^xvii—Ni2—Ge2^xv	106.624 (19)
Ni2^iv—Ge1—Ni2^vi	109.5	Ge2—Ni2—Ge2^xv	106.624 (19)
Ni2^v—Ge1—Ni2^vi	180.00 (6)	Ge1—Ni2—Ni1^ix	143.69 (2)
Ni2—Ge1—Ni2^vii	109.5	Ge2^xvii—Ni2—Ni1^ix	54.658 (12)
Ni2ⁱ—Ge1—Ni2^vii	70.5	Ge2—Ni2—Ni1^ix	54.658 (12)
Ni2ⁱⁱ—Ge1—Ni2^vii	180.00 (4)	Ge2^xv—Ni2—Ni1^ix	104.12 (3)
Ni2ⁱⁱⁱ—Ge1—Ni2^vii	109.5	Ge1—Ni2—Ni1^xii	143.69 (2)
Ni2^iv—Ge1—Ni2^vii	70.5	Ge2^xvii—Ni2—Ni1^xii	54.658 (12)
Ni2^v—Ge1—Ni2^vii	109.5	Ge2—Ni2—Ni1^xii	104.12 (3)
Ni2^vi—Ge1—Ni2^vii	70.5	Ge2^xv—Ni2—Ni1^xii	54.658 (12)
Ni1^viii—Ge2—Ni1^ix	180.0	Ni1^ix—Ni2—Ni1^xii	61.70 (3)
Ni1^viii—Ge2—Ni1^x	111.46 (4)	Ge1—Ni2—Ni1^x	143.69 (2)
Ni1^ix—Ge2—Ni1^x	68.54 (4)	Ge2^xvii—Ni2—Ni1^x	104.12 (3)
Ni1^viii—Ge2—Ni1^xi	68.54 (4)	Ge2—Ni2—Ni1^x	54.658 (12)
Ni1^ix—Ge2—Ni1^xi	111.46 (4)	Ge2^xv—Ni2—Ni1^x	54.658 (12)
Ni1^x—Ge2—Ni1^xi	180.0	Ni1^ix—Ni2—Ni1^x	61.70 (3)
Ni1^viii—Ge2—Ni2ⁱⁱ	63.601 (15)	Ni1^xii—Ni2—Ni1^x	61.70 (3)
Ni1^ix—Ge2—Ni2ⁱⁱ	116.399 (15)	Ge1—Ni2—Ni2ⁱⁱ	54.7
Ni1^x—Ge2—Ni2ⁱⁱ	116.399 (15)	Ge2^xvii—Ni2—Ni2ⁱⁱ	126.587 (8)
Ni1^xi—Ge2—Ni2ⁱⁱ	63.601 (15)	Ge2—Ni2—Ni2ⁱⁱ	57.451 (17)
Ni1^viii—Ge2—Ni2^xii	116.399 (15)	Ge2^xv—Ni2—Ni2ⁱⁱ	126.587 (8)
Ni1^ix—Ge2—Ni2^xii	63.601 (15)	Ni1^ix—Ni2—Ni2ⁱⁱ	102.914 (14)
Ni1^x—Ge2—Ni2^xii	63.601 (15)	Ni1^xii—Ni2—Ni2ⁱⁱ	161.57 (2)
Ni1^xi—Ge2—Ni2^xii	116.399 (15)	Ni1^x—Ni2—Ni2ⁱⁱ	102.914 (14)
Ni2ⁱⁱ—Ge2—Ni2^xii	180.00 (3)	Ge1—Ni2—Ni2^vi	54.7
Ni1^viii—Ge2—Ni2^xiii	63.601 (15)	Ge2^xvii—Ni2—Ni2^vi	126.587 (8)
Ni1^ix—Ge2—Ni2^xiii	116.399 (15)	Ge2—Ni2—Ni2^vi	126.587 (8)
Ni1^x—Ge2—Ni2^xiii	116.399 (15)	Ge2^xv—Ni2—Ni2^vi	57.451 (17)
Ni1^xi—Ge2—Ni2^xiii	63.601 (15)	Ni1^ix—Ni2—Ni2^vi	161.57 (2)
Ni2ⁱⁱ—Ge2—Ni2^xiii	114.90 (3)	Ni1^xii—Ni2—Ni2^vi	102.914 (14)
Ni2^xii—Ge2—Ni2^xiii	65.10 (3)	Ni1^x—Ni2—Ni2^vi	102.914 (14)
Ni1^viii—Ge2—Ni2	116.398 (15)	Ni2ⁱⁱ—Ni2—Ni2^vi	90.0
Ni1^ix—Ge2—Ni2	63.602 (15)	Ge1—Ni2—Ni2^iv	54.7
Ni1^x—Ge2—Ni2	63.602 (15)	Ge2^xvii—Ni2—Ni2^iv	57.451 (17)
Ni1^xi—Ge2—Ni2	116.398 (15)	Ge2—Ni2—Ni2^iv	126.587 (8)
Ni2ⁱⁱ—Ge2—Ni2	65.10 (3)	Ge2^xv—Ni2—Ni2^iv	126.587 (8)
Ni2^xii—Ge2—Ni2	114.90 (3)	Ni1^ix—Ni2—Ni2^iv	102.914 (14)
Ni2^xiii—Ge2—Ni2	180.0	Ni1^xii—Ni2—Ni2^iv	102.914 (14)
Ni1^viii—Ge2—Ge^xiv	117.61 (2)	Ni1^x—Ni2—Ni2^iv	161.57 (2)
Ni1^ix—Ge2—Ge^xiv	62.39 (2)	Ni2ⁱⁱ—Ni2—Ni2^iv	90.0
Ni1^x—Ge2—Ge^xiv	117.61 (2)	Ni2^vi—Ni2—Ni2^iv	90.0
Ni1^xi—Ge2—Ge^xiv	62.39 (2)	Ge1—Ni2—Ge^xvii	81.85 (4)
Ni2ⁱⁱ—Ge2—Ge^xiv	118.60 (4)	Ge2^xvii—Ni2—Ge^xvii	165.96 (5)
Ni2^xii—Ge2—Ge^xiv	61.40 (4)	Ge2—Ni2—Ge^xvii	66.123 (16)
Ni2^xiii—Ge2—Ge^xiv	61.40 (4)	Ge2^xv—Ni2—Ge^xvii	66.123 (16)
Ni2—Ge2—Ge^xiv	118.60 (4)	Ni1^ix—Ni2—Ge^xvii	114.04 (3)
Ni1^viii—Ge2—Mg^xv	117.61 (2)	Ni1^xii—Ni2—Ge^xvii	114.04 (3)
Ni1^ix—Ge2—Mg^xv	62.39 (2)	Ni1^x—Ni2—Ge^xvii	61.84 (4)
Ni1^x—Ge2—Mg^xv	117.61 (2)	Ni2ⁱⁱ—Ni2—Ge^xvii	60.92 (2)
Ni1^xi—Ge2—Mg^xv	62.39 (2)	Ni2^vi—Ni2—Ge^xvii	60.92 (2)
Ni2ⁱⁱ—Ge2—Mg^xv	61.40 (4)	Ni2^iv—Ni2—Ge^xvii	136.59 (4)
Ni2^xii—Ge2—Mg^xv	118.60 (4)	Ge1—Ni2—Ge^xv	81.85 (4)
Ni2^xiii—Ge2—Mg^xv	118.60 (4)	Ge2^xvii—Ni2—Ge^xv	66.123 (16)
Ni2—Ge2—Mg^xv	61.40 (4)	Ge2—Ni2—Ge^xv	66.123 (16)
Ge^xiv—Ge2—Mg^xv	69.2	Ge2^xv—Ni2—Ge^xv	165.96 (5)
Ni1^viii—Ge2—Mg^xvi	62.39 (2)	Ni1^ix—Ni2—Ge^xv	61.84 (4)
Ni1^ix—Ge2—Mg^xvi	117.61 (2)	Ni1^xii—Ni2—Ge^xv	114.04 (3)
Ni1^x—Ge2—Mg^xvi	62.39 (2)	Ni1^x—Ni2—Ge^xv	114.04 (3)
Ni1^xi—Ge2—Mg^xvi	117.61 (2)	Ni2ⁱⁱ—Ni2—Ge^xv	60.92 (2)
Ni2ⁱⁱ—Ge2—Mg^xvi	118.60 (4)	Ni2^vi—Ni2—Ge^xv	136.59 (4)
Ni2^xii—Ge2—Mg^xvi	61.40 (4)	Ni2^iv—Ni2—Ge^xv	60.92 (2)
Ni2^xiii—Ge2—Mg^xvi	61.40 (4)	Ge^xvii—Ni2—Ge^xv	118.025 (17)
Ni2—Ge2—Mg^xvi	118.60 (4)	Ni1^xii—Mg—Ni1^xxiii	163.12 (10)
Ge^xiv—Ge2—Mg^xvi	110.8	Ni1^xii—Mg—Ni1^xxiv	88.766 (14)
Mg^xv—Ge2—Mg^xvi	180.0	Ni1^xxiii—Mg—Ni1^xxiv	88.766 (14)
Ni1^viii—Ge2—Mg^xvii	62.39 (2)	Ni1^xii—Mg—Ni1^xxv	88.766 (14)
Ni1^ix—Ge2—Mg^xvii	117.61 (2)	Ni1^xxiii—Mg—Ni1^xxv	88.766 (14)
Ni1^x—Ge2—Mg^xvii	62.39 (2)	Ni1^xxiv—Mg—Ni1^xxv	163.12 (10)
Ni1^xi—Ge2—Mg^xvii	117.61 (2)	Ni1^xii—Mg—Ni2	55.03 (2)
Ni2ⁱⁱ—Ge2—Mg^xvii	61.40 (4)	Ni1^xxiii—Mg—Ni2	141.85 (8)
Ni2^xii—Ge2—Mg^xvii	118.60 (4)	Ni1^xxiv—Mg—Ni2	96.12 (3)
Ni2^xiii—Ge2—Mg^xvii	118.60 (4)	Ni1^xxv—Mg—Ni2	96.12 (3)
Ni2—Ge2—Mg^xvii	61.40 (4)	Ni1^xii—Mg—Ni2^vii	141.85 (8)
Ge^xiv—Ge2—Mg^xvii	180.0	Ni1^xxiii—Mg—Ni2^vii	55.03 (2)
Mg^xv—Ge2—Mg^xvii	110.80 (9)	Ni1^xxiv—Mg—Ni2^vii	96.12 (3)
Mg^xvi—Ge2—Mg^xvii	69.20 (9)	Ni1^xxv—Mg—Ni2^vii	96.12 (3)
Ge2^xviii—Ni1—Ge2^x	119.970 (1)	Ni2—Mg—Ni2^vii	86.83 (7)
Ge2^xviii—Ni1—Ge2^xix	119.970 (1)	Ni1^xii—Mg—Ni2^vi	96.12 (3)
Ge2^x—Ni1—Ge2^xix	119.970 (1)	Ni1^xxiii—Mg—Ni2^vi	96.12 (3)
Ge2^xviii—Ni1—Ni2^x	164.15 (4)	Ni1^xxiv—Mg—Ni2^vi	141.85 (8)
Ge2^x—Ni1—Ni2^x	61.740 (4)	Ni1^xxv—Mg—Ni2^vi	55.03 (2)
Ge2^xix—Ni1—Ni2^x	61.740 (4)	Ni2—Mg—Ni2^vi	58.15 (4)
Ge2^xviii—Ni1—Ni2^xii	61.740 (4)	Ni2^vii—Mg—Ni2^vi	58.15 (4)
Ge2^x—Ni1—Ni2^xii	164.15 (4)	Ni1^xii—Mg—Ni2^iv	96.12 (3)
Ge2^xix—Ni1—Ni2^xii	61.740 (4)	Ni1^xxiii—Mg—Ni2^iv	96.12 (3)
Ni2^x—Ni1—Ni2^xii	111.970 (18)	Ni1^xxiv—Mg—Ni2^iv	55.03 (2)
Ge2^xviii—Ni1—Ni2^ix	61.740 (4)	Ni1^xxv—Mg—Ni2^iv	141.85 (8)
Ge2^x—Ni1—Ni2^ix	61.740 (4)	Ni2—Mg—Ni2^iv	58.15 (4)
Ge2^xix—Ni1—Ni2^ix	164.15 (4)	Ni2^vii—Mg—Ni2^iv	58.15 (4)
Ni2^x—Ni1—Ni2^ix	111.970 (18)	Ni2^vi—Mg—Ni2^iv	86.83 (7)
Ni2^xii—Ni1—Ni2^ix	111.970 (18)	Ni1^xii—Mg—Ge2^xxvi	135.598 (4)
Ge2^xviii—Ni1—Ni1^ix	107.624 (17)	Ni1^xxiii—Mg—Ge2^xxvi	48.589 (5)
Ge2^x—Ni1—Ni1^ix	107.624 (17)	Ni1^xxiv—Mg—Ge2^xxvi	48.589 (5)
Ge2^xix—Ni1—Ni1^ix	55.73 (2)	Ni1^xxv—Mg—Ge2^xxvi	135.598 (4)
Ni2^x—Ni1—Ni1^ix	59.148 (17)	Ni2—Mg—Ge2^xxvi	110.29 (6)
Ni2^xii—Ni1—Ni1^ix	59.148 (17)	Ni2^vii—Mg—Ge2^xxvi	52.47 (2)
Ni2^ix—Ni1—Ni1^ix	108.43 (2)	Ni2^vi—Mg—Ge2^xxvi	110.29 (6)
Ge2^xviii—Ni1—Ni1^x	55.73 (2)	Ni2^iv—Mg—Ge2^xxvi	52.47 (2)
Ge2^x—Ni1—Ni1^x	107.624 (17)	Ni1^xii—Mg—Ge2^xxvii	135.598 (4)
Ge2^xix—Ni1—Ni1^x	107.624 (17)	Ni1^xxiii—Mg—Ge2^xxvii	48.589 (5)
Ni2^x—Ni1—Ni1^x	108.43 (2)	Ni1^xxiv—Mg—Ge2^xxvii	135.598 (4)
Ni2^xii—Ni1—Ni1^x	59.148 (17)	Ni1^xxv—Mg—Ge2^xxvii	48.589 (5)
Ni2^ix—Ni1—Ni1^x	59.148 (17)	Ni2—Mg—Ge2^xxvii	110.29 (6)
Ni1^ix—Ni1—Ni1^x	60.0	Ni2^vii—Mg—Ge2^xxvii	52.47 (2)
Ge2^xviii—Ni1—Ni1^xii	107.624 (17)	Ni2^vi—Mg—Ge2^xxvii	52.47 (2)
Ge2^x—Ni1—Ni1^xii	55.73 (2)	Ni2^iv—Mg—Ge2^xxvii	110.29 (6)
Ge2^xix—Ni1—Ni1^xii	107.624 (17)	Ge2^xxvi—Mg—Ge2^xxvii	88.132 (16)
Ni2^x—Ni1—Ni1^xii	59.148 (17)	Ni1^xii—Mg—Ge2^xv	48.589 (5)
Ni2^xii—Ni1—Ni1^xii	108.43 (2)	Ni1^xxiii—Mg—Ge2^xv	135.598 (4)
Ni2^ix—Ni1—Ni1^xii	59.148 (17)	Ni1^xxiv—Mg—Ge2^xv	135.598 (4)
Ni1^ix—Ni1—Ni1^xii	60.0	Ni1^xxv—Mg—Ge2^xv	48.589 (5)
Ni1^x—Ni1—Ni1^xii	60.0	Ni2—Mg—Ge2^xv	52.47 (2)
Ge2^xviii—Ni1—Ge^xx	132.71 (6)	Ni2^vii—Mg—Ge2^xv	110.29 (6)
Ge2^x—Ni1—Ge^xx	69.03 (2)	Ni2^vi—Mg—Ge2^xv	52.47 (2)
Ge2^xix—Ni1—Ge^xx	69.03 (2)	Ni2^iv—Mg—Ge2^xv	110.29 (6)
Ni2^x—Ni1—Ge^xx	63.13 (5)	Ge2^xxvi—Mg—Ge2^xv	159.20 (9)
Ni2^xii—Ni1—Ge^xx	122.689 (18)	Ge2^xxvii—Mg—Ge2^xv	88.132 (16)
Ni2^ix—Ni1—Ge^xx	122.689 (18)	Ni1^xii—Mg—Ge2^xvii	48.589 (5)
Ni1^ix—Ni1—Ge^xx	113.00 (4)	Ni1^xxiii—Mg—Ge2^xvii	135.598 (4)
Ni1^x—Ni1—Ge^xx	171.56 (5)	Ni1^xxiv—Mg—Ge2^xvii	48.589 (5)
Ni1^xii—Ni1—Ge^xx	113.00 (4)	Ni1^xxv—Mg—Ge2^xvii	135.598 (4)
Ge2^xviii—Ni1—Mg^xxi	69.03 (2)	Ni2—Mg—Ge2^xvii	52.47 (2)
Ge2^x—Ni1—Mg^xxi	132.71 (6)	Ni2^vii—Mg—Ge2^xvii	110.29 (6)
Ge2^xix—Ni1—Mg^xxi	69.03 (2)	Ni2^vi—Mg—Ge2^xvii	110.29 (6)
Ni2^x—Ni1—Mg^xxi	122.689 (18)	Ni2^iv—Mg—Ge2^xvii	52.47 (2)
Ni2^xii—Ni1—Mg^xxi	63.13 (5)	Ge2^xxvi—Mg—Ge2^xvii	88.132 (16)
Ni2^ix—Ni1—Mg^xxi	122.689 (18)	Ge2^xxvii—Mg—Ge2^xvii	159.20 (9)
Ni1^ix—Ni1—Mg^xxi	113.00 (4)	Ge2^xv—Mg—Ge2^xvii	88.132 (16)

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

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