The new ternary phases of La₃(Zn_0.874Mg_0.126)₁₁ and Ce₃(Zn_0.863Mg_0.137)₁₁

The new ternary inter­metallic title compounds, namely trilanthanum undeca­(zinc/magnesium), La₃(Zn_0.874Mg_0.126)₁₁, (I), and tricerium undeca­(zinc/magnesium), Ce₃(Zn_0.863Mg_0.137)₁₁, (II), are isostructural and crystallize in the ortho­rhom­bic La₃Al₁₁ structure type. These three phases belong to the same structural family, the representative members of which may be derived from the tetra­gonal BaAl₄ structure type by a combination of inter­nal deformation and multiple substitution. Compared to the structure of La₃Al₁₁, in (I), a significant decrease of 11.9% in the unit-cell b axis and an increase in the other two directions, of 3.6% along a and 5.2% along c, are observed. Such an atypical deformation is caused by the closer packing of atoms in the unit cell due to atom shifts that reflect strengthening of metallic-type bonding. This structural change is also manifested in a significant difference in the coordination around the smaller atoms at the 8l Wyckoff position (site symmetry m). The Al atom in La₃Al₁₁ is in a tricapped trigonal prismatic environment (coordination number 9), while the Zn atoms in (I) and (II) are situated in a tetra­gonal anti­prism with two added atoms (coordination number 10).

S1. Comment

Recently, intermetallic compounds containing rare earths, transition metals and magnesium have been of particular interest to researchers in relation to their useful properties as modern lightweight alloys and hydrogen-storage materials. The crystal structures, physical properties and hydrogenation behaviour of these materials have been reviewed by Rodewald et al. (2007). Until now, the most heavily studied intermetallic compounds in this class have been those with transition metals such as Ni and Cu. Only one ternary compound, i.e. La₂Mg₃Zn₃ (cubic, a = 7.145 Å), was investigated from the La–Mg–Zn ternary system (Melnik, Kinzhibalo et al., 1978). The Ce–Mg–Zn ternary system was first reported by Melnik, Kostina et al. (1978), and the isothermal section of the phase diagram was constructed partially up to 60 at.% of Zn and 50 at.% of Ce at 573 K. Four new ternary compounds with preliminary compositions CeMg₇Zn₁₂, Ce(Mg_0.5–0.85Zn_0.5–0.15)₉, CeMg₃Zn₅ and Ce₂Mg₃Zn₃ were reported in this region. The last compound was found to crystallize with a cubic unit cell (a = 7.064 Å), whereas the crystal structures of the first three compounds remain unknown. We decided to explore the rest of the phase diagram starting from the Zn-rich region. During the investigation of the Ce–Mg–Zn phase diagram in the Zn-rich concentration range, several ternary phases were found. In our previous papers, the crystal structures of CeMgZn₂ (Pavlyuk et al., 2007) and Ce₂₀Mg₁₉Zn₈₁ (Pavlyuk et al., 2008) were reported, and it was found that the CeMgZn₂ ternary phase [structure type of MnCu₂Al, cubic, cF16, a = 7.0358 (4) Å] belongs to a numerous family of Heusler-type structures, which are an ordered variant of the BiF₃ cubic structure type, while the ternary compound Ce₂₀Mg₁₉Zn₈₁ crystallizes with a large cubic unit cell [space group F43 m, a = 21.1979 (8) Å] and represents a new type of structure. The results of crystallographic studies of two further intermetallic compounds, i.e. La₃(Zn_0.874Mg_0.126)₁₁, (I), and Ce₃(Zn_0.863Mg_0.137)₁₁, (II), are presented here.

The title compounds crystallize with the orthorhombic La₃Al₁₁ structure type (space group Immm) with 28 atoms per unit cell. The formation of compounds with this structure type is typical for the R₃Al₁₁ (Buschow & Van Vucht, 1967) and R₃Zn₁₁ (Bruzzone et al., 1970) binary intermetallics (R = rare earth), and for the ternary compounds in the following systems: R–Ag–Al, R–Cu–Al (Stel'makhovych et al., 2000), R–T–Ga (T = Cu, Ag, Au, Pd, Pt, Rh, Ir) (Grin et al., 1993) and Yb–Zn–Al (Fornasini et al., 2005). The shortest interatomic distances in (I) and (II) are in the ranges typical for intermetallic compounds containing La (or Ce), Mg and Zn, and indicate metallic-type bonding. The projection of the unit cell and coordination polyhedra of the atoms are shown in Fig. 1. The number of neighbour atoms correlates well with the dimensions of the central atoms. The largest La or Ce atoms are enclosed in 17- and 18-vertex polyhedra that can be treated as distorted pseudo Frank–Kasper polyhedra. The statistical mixture of (Zn/Mg)6 is characterized by the monocapped cuboctahedron polyhedra having the coordination number (CN) of 13. The statistical mixture of (Zn/Mg)5 and the Zn3 atom are surrounded by 12 neighbours in the form of distorted cuboctahedra (CN =12), while the atomic environment of the Zn4 atom is a bicapped tetragonal antiprism (CN 8 + 2).

Although the isostructural compounds (I) and (II) are very similar to the La₃Al₁₁ structure type in terms of having the same space group, the same Wyckoff positions and similar lattice parameters, these two compounds cannot be treated as isostructural with it. Comparing the structure of (I) with that of La₃Al₁₁ (Gomes de Mesquita & Buschow, 1967) we observe a significant decrease in the unit-cell dimension along the b axis of 11.9% [b = 10.132 (7) Å for La₃Al₁₁ and b = 9.0514 (8) Å for (I)], while the dimensions in the two other directions increase by 3.6% [a = 4.431 (5) Å for La₃Al₁₁ and a = 4.5992 (4) Å for (I)] and 5.2% [c = 13.142 (10) Å for La₃Al₁₁ and c = 13.8635 (11) Å for (I)]. This atypical deformation of the unit cell at the transition from the structure type La₃Al₁₁ to (I) cannot be associated only with the geometric factor of the difference in atomic radius of Al (r = 1.43 Å) and Zn (r = 1.38 Å) (Slater, 1964). The relative reduction of the radius in this case is only 3.5%. Rather, the reason for this atypical deformation is closer packing of atoms in the unit cell of (I) caused by shifts in atomic positions resulting from the strengthening of metallic-type bonding. The last assertion is based on the fact that Zn and Mg are still common metal atoms (d- and s-block elements, respectively), while Al has electronic nature as a p-block element, though with metal properties. Thus, bonding between the d electrons of the La atom and d electrons of the Zn atom (or bonding between the d electrons of the La atom and s electrons of the Mg atom) in structure (I) is stronger than bonding between the d electrons of the La atom and p electrons of the Al atom in the La₃Al₁₁ structure type.

A detailed crystal chemical analysis shows that in the case of the La₃Al₁₁ structure, the Al2 atom has the coordination polyhedron of a trigonal prism with three additional capping atoms (CN = 9), while in the La₃(Zn_0.874Mg_0.126)₁₁ and Ce₃(Zn_0.863Mg_0.137)₁₁ structures the Zn4 atom (which occupies the same 8l Wyckoff position as Al2 in La₃Al₁₁) has the coordination polyhedron of a tetragonal antiprism with two added atoms (CN = 10) (Fig. 2). Significant deformation in the direction of the b-cell axis and shifts of atoms in the same direction cause the observed changes in the coordination polyhedra. In fact, there is a close relationship between the tetragonal antiprism (CN = 8), in the ideal case, and trigonal prism with two additional atoms (CN = 6 + 2) (Fig. 2a). Transformation of the tetragonal antiprism to trigonal prism with two additional capping atoms is due only to the shifts of two atoms of a square face, which is bent forming two triangular faces. The same method of transformation of the 8l coordination polyhedron occurs at the transition between La₃(Zn_0.874Mg_0.126)₁₁ (Fig. 2b) and La₃Al₁₁ (Fig. 2c). The Al2—La2 distance in the La₃Al₁₁ structure is large (3.7382 Å), and thus the La2 atom does not belong to the Al2 polyhedron. By contrast, in the La₃(Zn_0.874Mg_0.126)₁₁ structure (and also in the Ce analogue), the distance between the corresponding atoms, i.e. betwen Zn4 and La2, is much smaller [3.3198 (10) Å] causing atom La2 to belong to the Zn4 polyhedron. As a result of these differences the title compounds and La₃Al₁₁ belong to different structural classes in the classification scheme of Krypyakevich (1977). La₃(Zn_0.874Mg_0.126)₁₁ and Ce₃(Zn_0.863Mg_0.137)₁₁ belong to class 9 (tetragonal antiprism as a coordination polyhedron), while La₃Al₁₁ belongs to class 10 (trigonal prism as a coordination polyhedron).

If we compare the known Al-containing compounds from systems R–Ag–Al, R–Cu–Al (Stel'makhovych et al., 2000) with the structure of La₃Al₁₁, we do not observe this atypical deformation. For these ternary compounds it is observed that the decrease in the unit-cell dimension along the b axis is in the range 1.19–3.21% for ₃(CuAl)₁₁ and 0.51–1.58% for R₃(AgAl)₁₁ depending on the rare earth element (R). By contrast, in the binary compounds R₃Zn₁₁ (Bruzzone et al., 1970), the decrease in the unit-cell dimension along the b axis is in the range 11.61–12.90% depending on R. Solid evidence that this anomaly is characteristic only for compounds containing Zn is obtained by comparing our results with data for compounds that contain Ga instead of Al (i.e. from systems R–T–Ga where T = Cu, Ag, Au, Pd, Pt, Rh, Ir; Grin et al., 1993). The atomic radius of Ga (r = 1.35 Å) (Slater, 1964) is very close to the radius of Zn (r = 1.38 Å), but the b axis in the Ga-containing compounds is larger than that in the Zn-containing compounds by an average of 5%. This is entirely inconsistent with the geometric factor (radius) and supports our assumption that the structural deformation is driven by closer packing in the Zn-containing structure caused by strengthening of metallic-type bonding in consequence of changes in the electronic nature of the element.

The crystal structures of the title compounds are also closely related to the tetragonal BaAl₄ (space group I4/mmm; Andress & Alberti, 1935) and orthorhombic LaAl₄ (space group Imm2; Zalutskii & Krypyakevych, 1967) structural types, i.e. types adopted by the binary rare earth compounds RAl₄ (R = La, Ce, Pr, Nd). In these structures the rare earth atoms are embedded in the three-dimensional networks, which are formed by the smaller metal atoms (Fig. 3). The primary fragment of such networks has the composition [RM₁₈]. For example, in the BaAl₄ structure each Ba atom is surrounded by 18 Al atoms. Further, the structural [RM₁₈] fragment is connected with the six other identical fragments. The structures of La₃(Zn_0.874Mg_0.126)₁₁ and Ce₃(Zn_0.863Mg_0.137)₁₁ also contain the analogous [RM₁₈] fragments and each of them is connected with six fragments containing 16 smaller atoms [RM₁₆]. The [RM₁₆] fragment type can be derived from the [RM₁₈] fragment by internal deformation and multiple substitutions (Fig. 4).

Related literature

For related literature, see: Andress & Alberti (1935); Bruzzone et al. (1970); Buschow & Van Vucht (1967); Farrugia (1999); Fornasini et al. (2005); Grin et al. (1993); Krypyakevich (1977); Melnik, Kinzhibalo, Padezhnova & Dobatkina (1978); Melnik, Kostina, Yarmolyuk & Zmiy (1978); Pavlyuk et al. (2007, 2008); Stel'makhovych, Gumeniuk & Kuz'ma (2000); Zalutskii & Krypyakevych (1967).

S2. Experimental

La, Ce, Mg and Zn, all with a nominal purity more than 99.9 wt%, were used as starting elements. First, the powders of the pure metals with a stoichiometry La or Ce:Mg:Zn = 2:1:7 were pressed into pellets, enclosed in an evacuated silica ampoule (internal pressure 10^-5–10 ^-6 Pa) and placed in a resistance furnace with a thermocouple controller. The heating rate from room temperature to 670 K was 5 K min^-1. The alloys were kept at this temperature over 2 d and then the temperature was increased from 673 [670?] to 1073 K over 6 d. Then, the alloys were annealed at this temperature for 4 h and slowly cooled to room temperature. In the second step, the pellets were remelted in an arc furnace under argon atmosphere at least three times in order to ensure homogeneity. After the melting procedures, the total weight loss was less than 2%. The brittle samples were stable in air showing a metallic lustre. Wavelength dispersive spectrometry and electron-probe microanalysis (CAMECA SX100 analyser) were used to control the number of phases and their content in the samples. Various point analyses on this phase were in good agreement with the ideal composition determined by the single-crystal X-ray data (an average result for the titled compounds is 21.4 at.% La, 9.9 at.% Mg and 68.7 at.% Zn for (I) and 21.3 at.% Ce, 10.1 at.% Mg and 68.6 at.% Zn for (II). Tabular-shaped single crystals, exhibiting metallic lustre, were isolated by mechanical fragmentation from the alloys.

S3. Refinement

A statistical test of the distribution of the E values using the program E-STATS from the WinGX system (Farrugia, 1999) suggested that the structure is centrosymmetric. The analysis of systematic extinctions yielded the space group Immm (No. 71), and it was confirmed by the following structure refinement. The structure was solved by direct methods. The rare earth atoms were located in the Wyckoff sites 2a and 4i. The Zn3 and Zn4 atoms were localized in the two 8l Wyckoff sites. The Zn5 and Zn6 atoms in the 4h and 2d Wyckoff sites, respectively, showed displacement parameters which differ considerably from those of the Zn atoms in the other sites. This suggested that, in addition to Zn, these positions are partially occupied by the Mg atoms. In (I), the 2d site is occupied by 0.393 (15) Mg and 0.607 (15) Zn, and 4h site is occupied by 0.495 (10) Mg and 0.505 (10) Zn. In (II), the 2d site is occupied by 0.378 (13) Mg and 0.622 (13) Zn, and the 4h site is occupied by 0.484 (10) Mg and 0.516 (10) Zn. In the final refinement cycles, the isotropic displacement parameters for the (ZnMg) statistical mixtures in the 4h and 2d Wyckoff sites were refined. All other atoms were successfully refined with anisotropic thermal displacement parameters. The positional and U^ij parameters for the (ZnMg) statistical mixtures were equated using the EXYZ and EADP constraints. The atomic coordinates were standardized using the STRUCTURE TIDY program (Gelato & Parthé, 1987).

Computing details

For both compounds, data collection: CrysAlis CCD (Oxford Diffraction, 2008); cell refinement: CrysAlis RED (Oxford Diffraction, 2008); data reduction: CrysAlis RED (Oxford Diffraction, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures

	Fig. 1. The clinographic projection of the R3(ZnMg)11 (R = La or Ce) unit-cell contents and coordination polyhedra of atoms.
	Fig. 2. (a) Scheme of transformation of the tetragonal antiprism to trigonal prism with two added atoms . (b) Coordination polyhedra for Zn4 atom in La3(Zn0.874Mg0.126)11 and (c) for Al2 in La3Al11. The La—Al2 and La—Zn4 distances are denoted by dashed lines. The atoms shifts are denoted by arrows.
	Fig. 3. Crystallographic relations between R3(ZnMg)11 (R = La or Ce), BaAl4 and LaAl4 structures.
	Fig. 4. The transformation of the BaAl4 tetragonal structure to the R3(ZnMg)11 (R = La or Ce) orthorhombic structure by means of deformation and multiple substitutions.

(I) trilanthanum undeca(zinc/magnesium)

Crystal data

La3(Zn0.874Mg0.126)11	F(000) = 951.6
Mr = 2158.41	Dx = 6.210 Mg m^−3
Orthorhombic, Immm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2 2	Cell parameters from 1821 reflections
a = 4.5992 (4) Å	θ = 4.5–26.3°
b = 9.0514 (8) Å	µ = 30.42 mm^−1
c = 13.8635 (11) Å	T = 293 K
V = 577.13 (8) Å^3	Plate, metallic dark grey
Z = 1	0.14 × 0.11 × 0.04 mm

Data collection

Oxford Xcalibur3 CCD area-detector diffractometer	372 independent reflections
Radiation source: Enhance (Mo) X-ray Source	336 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
ω scans	θmax = 26.3°, θmin = 4.5°
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2008)	h = −5→4
Tmin = 0.031, Tmax = 0.288	k = −7→11
1821 measured reflections	l = −17→16

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.023	w = 1/[σ^2(Fo^2) + (0.0234P)^2 + 5.4189P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.051	(Δ/σ)max = 0.001
S = 1.11	Δρmax = 1.32 e Å^−3
372 reflections	Δρmin = −1.08 e Å^−3
26 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00054 (15)

Special details

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.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
La1	0.0000	0.0000	0.0000	0.0191 (3)
La2	0.0000	0.0000	0.29479 (5)	0.0119 (2)
Zn3	0.0000	0.27987 (11)	0.14377 (7)	0.0192 (3)
Zn4	0.0000	0.35990 (10)	0.34095 (7)	0.0168 (3)
Mg5	0.5000	0.0000	0.5000	0.0201 (10)*	0.393 (15)
Zn5	0.5000	0.0000	0.5000	0.0201 (10)*	0.607 (15)
Mg6	0.0000	0.1891 (2)	0.5000	0.0203 (8)*	0.495 (10)
Zn6	0.0000	0.1891 (2)	0.5000	0.0203 (8)*	0.505 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
La1	0.0148 (5)	0.0286 (5)	0.0140 (5)	0.000	0.000	0.000
La2	0.0091 (3)	0.0101 (3)	0.0163 (4)	0.000	0.000	0.000
Zn3	0.0130 (5)	0.0158 (5)	0.0289 (6)	0.000	0.000	−0.0006 (4)
Zn4	0.0131 (5)	0.0127 (5)	0.0245 (5)	0.000	0.000	0.0022 (4)

Geometric parameters (Å, º)

La1—Zn3^i	3.2233 (10)	Zn3—Zn6^v	3.0561 (7)
La1—Zn3	3.2233 (10)	Zn3—Mg6^v	3.0561 (7)
La1—Zn3^ii	3.2233 (10)	Zn3—La2^v	3.1597 (7)
La1—Zn3^iii	3.2233 (10)	Zn3—La2^x	3.1597 (7)
La1—Zn4^iv	3.4290 (8)	Zn4—Zn4^xiii	2.5363 (19)
La1—Zn4^v	3.4290 (8)	Zn4—Zn3^x	2.6332 (7)
La1—Zn4^vi	3.4290 (8)	Zn4—Zn3^v	2.6332 (7)
La1—Zn4^vii	3.4290 (8)	Zn4—Mg6	2.6929 (15)
La1—Zn4^viii	3.4290 (8)	Zn4—La2^x	3.2307 (8)
La1—Zn4^ix	3.4290 (8)	Zn4—La2^v	3.2307 (8)
La1—Zn4^x	3.4290 (8)	Zn4—La1^xiv	3.4290 (8)
La1—Zn4^xi	3.4290 (8)	Zn4—La1^xv	3.4290 (8)
La2—Zn3^v	3.1597 (7)	Mg5—Zn3^vi	2.8183 (10)
La2—Zn3^viii	3.1597 (7)	Mg5—Zn3^xvi	2.8183 (10)
La2—Zn3^vi	3.1597 (7)	Mg5—Zn3^v	2.8183 (10)
La2—Zn3^x	3.1597 (7)	Mg5—Zn3^xvii	2.8183 (10)
La2—Zn4^viii	3.2307 (8)	Mg5—Zn6^xviii	2.8667 (12)
La2—Zn4^x	3.2307 (8)	Mg5—Mg6^xviii	2.8667 (12)
La2—Zn4^vi	3.2307 (8)	Mg5—Zn6^xix	2.8667 (12)
La2—Zn4^v	3.2307 (8)	Mg5—Mg6^xix	2.8667 (12)
La2—Zn3^iii	3.2865 (11)	Mg5—Zn6^xx	2.8667 (12)
La2—Zn3	3.2865 (11)	Mg5—Mg6^xx	2.8667 (12)
La2—Zn4	3.3198 (10)	Mg5—Mg6	2.8667 (12)
La2—Zn4^iii	3.3198 (10)	Mg6—Zn4^xxi	2.6929 (15)
Zn3—Zn4^x	2.6332 (7)	Mg6—Zn5^xxii	2.8667 (12)
Zn3—Zn4^v	2.6332 (7)	Mg6—Mg5^xxii	2.8667 (12)
Zn3—Zn5^xii	2.8183 (10)	Mg6—Zn3^xvi	3.0561 (7)
Zn3—Mg5^xii	2.8183 (10)	Mg6—Zn3^x	3.0561 (7)
Zn3—Zn4	2.8280 (14)	Mg6—Zn3^v	3.0561 (7)
Zn3—Zn6^x	3.0561 (7)	Mg6—Zn3^xxiii	3.0561 (7)
Zn3—Mg6^x	3.0561 (7)	Mg6—La2^xviii	3.3201 (12)
Zn3^i—La1—Zn3	180.00 (3)	Zn4^x—Zn3—La2^x	69.25 (2)
Zn3^i—La1—Zn3^ii	103.61 (4)	Zn4^v—Zn3—La2^x	156.47 (5)
Zn3—La1—Zn3^ii	76.39 (4)	Zn5^xii—Zn3—La2^x	75.22 (2)
Zn3^i—La1—Zn3^iii	76.39 (4)	Mg5^xii—Zn3—La2^x	75.22 (2)
Zn3—La1—Zn3^iii	103.61 (4)	Zn4—Zn3—La2^x	65.03 (2)
Zn3^ii—La1—Zn3^iii	180.00 (4)	Zn6^x—Zn3—La2^x	64.55 (3)
Zn3^i—La1—Zn4^iv	46.507 (14)	Mg6^x—Zn3—La2^x	64.55 (3)
Zn3—La1—Zn4^iv	133.493 (14)	Zn6^v—Zn3—La2^x	131.72 (5)
Zn3^ii—La1—Zn4^iv	83.86 (2)	Mg6^v—Zn3—La2^x	131.72 (5)
Zn3^iii—La1—Zn4^iv	96.14 (2)	La2^v—Zn3—La2^x	93.40 (3)
Zn3^i—La1—Zn4^v	133.493 (14)	Zn4^x—Zn3—La1	70.86 (3)
Zn3—La1—Zn4^v	46.507 (14)	Zn4^v—Zn3—La1	70.86 (3)
Zn3^ii—La1—Zn4^v	96.14 (2)	Zn5^xii—Zn3—La1	96.79 (3)
Zn3^iii—La1—Zn4^v	83.86 (2)	Mg5^xii—Zn3—La1	96.79 (3)
Zn4^iv—La1—Zn4^v	180.00 (3)	Zn4—Zn3—La1	143.04 (4)
Zn3^i—La1—Zn4^vi	96.14 (2)	Zn6^x—Zn3—La1	70.67 (4)
Zn3—La1—Zn4^vi	83.86 (2)	Mg6^x—Zn3—La1	70.67 (4)
Zn3^ii—La1—Zn4^vi	133.493 (14)	Zn6^v—Zn3—La1	70.67 (4)
Zn3^iii—La1—Zn4^vi	46.507 (14)	Mg6^v—Zn3—La1	70.67 (4)
Zn4^iv—La1—Zn4^vi	136.59 (3)	La2^v—Zn3—La1	131.474 (17)
Zn4^v—La1—Zn4^vi	43.41 (3)	La2^x—Zn3—La1	131.473 (17)
Zn3^i—La1—Zn4^vii	83.86 (2)	Zn4^xiii—Zn4—Zn3^x	118.71 (3)
Zn3—La1—Zn4^vii	96.14 (2)	Zn4^xiii—Zn4—Zn3^v	118.71 (3)
Zn3^ii—La1—Zn4^vii	46.507 (14)	Zn3^x—Zn4—Zn3^v	121.69 (5)
Zn3^iii—La1—Zn4^vii	133.493 (14)	Zn4^xiii—Zn4—Mg6	125.03 (4)
Zn4^iv—La1—Zn4^vii	43.41 (3)	Zn3^x—Zn4—Mg6	70.02 (3)
Zn4^v—La1—Zn4^vii	136.59 (3)	Zn3^v—Zn4—Mg6	70.02 (3)
Zn4^vi—La1—Zn4^vii	180.00 (3)	Zn4^xiii—Zn4—Zn3	104.84 (3)
Zn3^i—La1—Zn4^viii	96.14 (2)	Zn3^x—Zn4—Zn3	87.40 (3)
Zn3—La1—Zn4^viii	83.86 (2)	Zn3^v—Zn4—Zn3	87.40 (3)
Zn3^ii—La1—Zn4^viii	133.493 (14)	Mg6—Zn4—Zn3	130.13 (6)
Zn3^iii—La1—Zn4^viii	46.507 (14)	Zn4^xiii—Zn4—La2^x	66.889 (16)
Zn4^iv—La1—Zn4^viii	80.04 (3)	Zn3^x—Zn4—La2^x	67.28 (2)
Zn4^v—La1—Zn4^viii	99.96 (3)	Zn3^v—Zn4—La2^x	148.99 (4)
Zn4^vi—La1—Zn4^viii	84.23 (2)	Mg6—Zn4—La2^x	134.610 (14)
Zn4^vii—La1—Zn4^viii	95.77 (2)	Zn3—Zn4—La2^x	62.45 (2)
Zn3^i—La1—Zn4^ix	46.507 (14)	Zn4^xiii—Zn4—La2^v	66.889 (17)
Zn3—La1—Zn4^ix	133.493 (14)	Zn3^x—Zn4—La2^v	148.99 (4)
Zn3^ii—La1—Zn4^ix	83.86 (2)	Zn3^v—Zn4—La2^v	67.28 (2)
Zn3^iii—La1—Zn4^ix	96.14 (2)	Mg6—Zn4—La2^v	134.610 (14)
Zn4^iv—La1—Zn4^ix	84.23 (2)	Zn3—Zn4—La2^v	62.45 (2)
Zn4^v—La1—Zn4^ix	95.77 (2)	La2^x—Zn4—La2^v	90.76 (3)
Zn4^vi—La1—Zn4^ix	80.04 (3)	Zn4^xiii—Zn4—La2	168.89 (2)
Zn4^vii—La1—Zn4^ix	99.96 (3)	Zn3^x—Zn4—La2	62.88 (3)
Zn4^viii—La1—Zn4^ix	136.59 (3)	Zn3^v—Zn4—La2	62.88 (3)
Zn3^i—La1—Zn4^x	133.493 (14)	Mg6—Zn4—La2	66.08 (4)
Zn3—La1—Zn4^x	46.507 (14)	Zn3—Zn4—La2	64.05 (3)
Zn3^ii—La1—Zn4^x	96.14 (2)	La2^x—Zn4—La2	105.84 (2)
Zn3^iii—La1—Zn4^x	83.86 (2)	La2^v—Zn4—La2	105.84 (2)
Zn4^iv—La1—Zn4^x	95.77 (2)	Zn4^xiii—Zn4—La1^xiv	68.295 (15)
Zn4^v—La1—Zn4^x	84.23 (2)	Zn3^x—Zn4—La1^xiv	135.37 (4)
Zn4^vi—La1—Zn4^x	99.96 (3)	Zn3^v—Zn4—La1^xiv	62.63 (2)
Zn4^vii—La1—Zn4^x	80.04 (3)	Mg6—Zn4—La1^xiv	71.69 (3)
Zn4^viii—La1—Zn4^x	43.41 (3)	Zn3—Zn4—La1^xiv	135.751 (15)
Zn4^ix—La1—Zn4^x	180.00 (4)	La2^x—Zn4—La1^xiv	134.97 (3)
Zn3^i—La1—Zn4^xi	83.86 (2)	La2^v—Zn4—La1^xiv	75.644 (15)
Zn3—La1—Zn4^xi	96.14 (2)	La2—Zn4—La1^xiv	119.13 (2)
Zn3^ii—La1—Zn4^xi	46.507 (14)	Zn4^xiii—Zn4—La1^xv	68.295 (15)
Zn3^iii—La1—Zn4^xi	133.493 (14)	Zn3^x—Zn4—La1^xv	62.63 (2)
Zn4^iv—La1—Zn4^xi	99.96 (3)	Zn3^v—Zn4—La1^xv	135.37 (4)
Zn4^v—La1—Zn4^xi	80.04 (3)	Mg6—Zn4—La1^xv	71.69 (3)
Zn4^vi—La1—Zn4^xi	95.77 (2)	Zn3—Zn4—La1^xv	135.751 (15)
Zn4^vii—La1—Zn4^xi	84.23 (2)	La2^x—Zn4—La1^xv	75.644 (15)
Zn4^viii—La1—Zn4^xi	180.00 (3)	La2^v—Zn4—La1^xv	134.97 (3)
Zn4^ix—La1—Zn4^xi	43.41 (3)	La2—Zn4—La1^xv	119.13 (2)
Zn4^x—La1—Zn4^xi	136.59 (3)	La1^xiv—Zn4—La1^xv	84.23 (2)
Zn3^v—La2—Zn3^viii	148.72 (4)	Zn3^vi—Mg5—Zn3^xvi	180.0
Zn3^v—La2—Zn3^vi	78.19 (3)	Zn3^vi—Mg5—Zn3^v	89.98 (4)
Zn3^viii—La2—Zn3^vi	93.40 (3)	Zn3^xvi—Mg5—Zn3^v	90.02 (4)
Zn3^v—La2—Zn3^x	93.40 (3)	Zn3^vi—Mg5—Zn3^xvii	90.02 (4)
Zn3^viii—La2—Zn3^x	78.19 (3)	Zn3^xvi—Mg5—Zn3^xvii	89.98 (4)
Zn3^vi—La2—Zn3^x	148.72 (4)	Zn3^v—Mg5—Zn3^xvii	180.0
Zn3^v—La2—Zn4^viii	157.31 (3)	Zn3^vi—Mg5—Zn6^xviii	65.03 (2)
Zn3^viii—La2—Zn4^viii	52.52 (2)	Zn3^xvi—Mg5—Zn6^xviii	114.97 (2)
Zn3^vi—La2—Zn4^viii	115.31 (2)	Zn3^v—Mg5—Zn6^xviii	114.97 (2)
Zn3^x—La2—Zn4^viii	83.48 (2)	Zn3^xvii—Mg5—Zn6^xviii	65.03 (2)
Zn3^v—La2—Zn4^x	115.31 (2)	Zn3^vi—Mg5—Mg6^xviii	65.03 (2)
Zn3^viii—La2—Zn4^x	83.48 (2)	Zn3^xvi—Mg5—Mg6^xviii	114.97 (2)
Zn3^vi—La2—Zn4^x	157.31 (3)	Zn3^v—Mg5—Mg6^xviii	114.97 (2)
Zn3^x—La2—Zn4^x	52.52 (2)	Zn3^xvii—Mg5—Mg6^xviii	65.03 (2)
Zn4^viii—La2—Zn4^x	46.22 (3)	Zn6^xviii—Mg5—Mg6^xviii	0.00 (6)
Zn3^v—La2—Zn4^vi	83.48 (2)	Zn3^vi—Mg5—Zn6^xix	114.97 (2)
Zn3^viii—La2—Zn4^vi	115.31 (2)	Zn3^xvi—Mg5—Zn6^xix	65.03 (2)
Zn3^vi—La2—Zn4^vi	52.52 (2)	Zn3^v—Mg5—Zn6^xix	65.03 (2)
Zn3^x—La2—Zn4^vi	157.31 (3)	Zn3^xvii—Mg5—Zn6^xix	114.97 (2)
Zn4^viii—La2—Zn4^vi	90.76 (3)	Zn6^xviii—Mg5—Zn6^xix	180.0
Zn4^x—La2—Zn4^vi	108.75 (4)	Mg6^xviii—Mg5—Zn6^xix	180.0
Zn3^v—La2—Zn4^v	52.52 (2)	Zn3^vi—Mg5—Mg6^xix	114.97 (2)
Zn3^viii—La2—Zn4^v	157.31 (3)	Zn3^xvi—Mg5—Mg6^xix	65.03 (2)
Zn3^vi—La2—Zn4^v	83.48 (2)	Zn3^v—Mg5—Mg6^xix	65.03 (2)
Zn3^x—La2—Zn4^v	115.31 (2)	Zn3^xvii—Mg5—Mg6^xix	114.97 (2)
Zn4^viii—La2—Zn4^v	108.75 (4)	Zn6^xviii—Mg5—Mg6^xix	180.0
Zn4^x—La2—Zn4^v	90.76 (3)	Mg6^xviii—Mg5—Mg6^xix	180.0
Zn4^vi—La2—Zn4^v	46.22 (3)	Zn6^xix—Mg5—Mg6^xix	0.00 (6)
Zn3^v—La2—Zn3^iii	131.132 (14)	Zn3^vi—Mg5—Zn6^xx	65.03 (2)
Zn3^viii—La2—Zn3^iii	71.68 (2)	Zn3^xvi—Mg5—Zn6^xx	114.97 (2)
Zn3^vi—La2—Zn3^iii	71.68 (2)	Zn3^v—Mg5—Zn6^xx	114.97 (2)
Zn3^x—La2—Zn3^iii	131.132 (14)	Zn3^xvii—Mg5—Zn6^xx	65.03 (2)
Zn4^viii—La2—Zn3^iii	47.651 (15)	Zn6^xviii—Mg5—Zn6^xx	106.68 (6)
Zn4^x—La2—Zn3^iii	86.07 (2)	Mg6^xviii—Mg5—Zn6^xx	106.68 (6)
Zn4^vi—La2—Zn3^iii	47.651 (15)	Zn6^xix—Mg5—Zn6^xx	73.32 (6)
Zn4^v—La2—Zn3^iii	86.07 (2)	Mg6^xix—Mg5—Zn6^xx	73.32 (6)
Zn3^v—La2—Zn3	71.68 (2)	Zn3^vi—Mg5—Mg6^xx	65.03 (2)
Zn3^viii—La2—Zn3	131.132 (14)	Zn3^xvi—Mg5—Mg6^xx	114.97 (2)
Zn3^vi—La2—Zn3	131.132 (14)	Zn3^v—Mg5—Mg6^xx	114.97 (2)
Zn3^x—La2—Zn3	71.68 (2)	Zn3^xvii—Mg5—Mg6^xx	65.03 (2)
Zn4^viii—La2—Zn3	86.07 (2)	Zn6^xviii—Mg5—Mg6^xx	106.68 (6)
Zn4^x—La2—Zn3	47.651 (15)	Mg6^xviii—Mg5—Mg6^xx	106.68 (6)
Zn4^vi—La2—Zn3	86.07 (2)	Zn6^xix—Mg5—Mg6^xx	73.32 (6)
Zn4^v—La2—Zn3	47.651 (15)	Mg6^xix—Mg5—Mg6^xx	73.32 (6)
Zn3^iii—La2—Zn3	100.85 (4)	Zn6^xx—Mg5—Mg6^xx	0.00 (6)
Zn3^v—La2—Zn4	47.877 (14)	Zn3^vi—Mg5—Mg6	114.97 (2)
Zn3^viii—La2—Zn4	124.53 (2)	Zn3^xvi—Mg5—Mg6	65.03 (2)
Zn3^vi—La2—Zn4	124.53 (2)	Zn3^v—Mg5—Mg6	65.03 (2)
Zn3^x—La2—Zn4	47.877 (14)	Zn3^xvii—Mg5—Mg6	114.97 (2)
Zn4^viii—La2—Zn4	119.83 (2)	Zn6^xviii—Mg5—Mg6	73.32 (6)
Zn4^x—La2—Zn4	74.16 (2)	Mg6^xviii—Mg5—Mg6	73.32 (6)
Zn4^vi—La2—Zn4	119.83 (2)	Zn6^xix—Mg5—Mg6	106.68 (6)
Zn4^v—La2—Zn4	74.16 (2)	Mg6^xix—Mg5—Mg6	106.68 (6)
Zn3^iii—La2—Zn4	151.54 (3)	Zn6^xx—Mg5—Mg6	180.0
Zn3—La2—Zn4	50.69 (2)	Mg6^xx—Mg5—Mg6	180.0
Zn3^v—La2—Zn4^iii	124.53 (2)	Zn4^xxi—Mg6—Zn4	109.93 (8)
Zn3^viii—La2—Zn4^iii	47.877 (14)	Zn4^xxi—Mg6—Zn5^xxii	110.045 (12)
Zn3^vi—La2—Zn4^iii	47.877 (14)	Zn4—Mg6—Zn5^xxii	110.045 (12)
Zn3^x—La2—Zn4^iii	124.53 (2)	Zn4^xxi—Mg6—Mg5^xxii	110.045 (12)
Zn4^viii—La2—Zn4^iii	74.16 (2)	Zn4—Mg6—Mg5^xxii	110.045 (12)
Zn4^x—La2—Zn4^iii	119.83 (2)	Zn5^xxii—Mg6—Mg5^xxii	0.0
Zn4^vi—La2—Zn4^iii	74.16 (2)	Zn4^xxi—Mg6—Mg5	110.045 (12)
Zn4^v—La2—Zn4^iii	119.83 (2)	Zn4—Mg6—Mg5	110.045 (12)
Zn3^iii—La2—Zn4^iii	50.69 (2)	Zn5^xxii—Mg6—Mg5	106.68 (6)
Zn3—La2—Zn4^iii	151.54 (3)	Mg5^xxii—Mg6—Mg5	106.68 (6)
Zn4—La2—Zn4^iii	157.77 (4)	Zn4^xxi—Mg6—Zn3^xvi	54.07 (2)
Zn4^x—Zn3—Zn4^v	121.69 (5)	Zn4—Mg6—Zn3^xvi	118.77 (5)
Zn4^x—Zn3—Zn5^xii	113.36 (3)	Zn5^xxii—Mg6—Zn3^xvi	131.18 (5)
Zn4^v—Zn3—Zn5^xii	113.36 (3)	Mg5^xxii—Mg6—Zn3^xvi	131.18 (5)
Zn4^x—Zn3—Mg5^xii	113.36 (3)	Mg5—Mg6—Zn3^xvi	56.72 (2)
Zn4^v—Zn3—Mg5^xii	113.36 (3)	Zn4^xxi—Mg6—Zn3^x	118.77 (5)
Zn5^xii—Zn3—Mg5^xii	0.0	Zn4—Mg6—Zn3^x	54.07 (2)
Zn4^x—Zn3—Zn4	92.60 (3)	Zn5^xxii—Mg6—Zn3^x	56.72 (2)
Zn4^v—Zn3—Zn4	92.60 (3)	Mg5^xxii—Mg6—Zn3^x	56.72 (2)
Zn5^xii—Zn3—Zn4	120.17 (4)	Mg5—Mg6—Zn3^x	131.18 (5)
Mg5^xii—Zn3—Zn4	120.17 (4)	Zn3^xvi—Mg6—Zn3^x	169.46 (8)
Zn4^x—Zn3—Zn6^x	55.91 (3)	Zn4^xxi—Mg6—Zn3^v	118.77 (5)
Zn4^v—Zn3—Zn6^x	138.92 (5)	Zn4—Mg6—Zn3^v	54.07 (2)
Zn5^xii—Zn3—Zn6^x	58.25 (3)	Zn5^xxii—Mg6—Zn3^v	131.18 (5)
Mg5^xii—Zn3—Zn6^x	58.25 (3)	Mg5^xxii—Mg6—Zn3^v	131.18 (5)
Zn4—Zn3—Zn6^x	127.37 (2)	Mg5—Mg6—Zn3^v	56.72 (2)
Zn4^x—Zn3—Mg6^x	55.91 (3)	Zn3^xvi—Mg6—Zn3^v	81.41 (3)
Zn4^v—Zn3—Mg6^x	138.92 (5)	Zn3^x—Mg6—Zn3^v	97.61 (3)
Zn5^xii—Zn3—Mg6^x	58.25 (3)	Zn4^xxi—Mg6—Zn3^xxiii	54.07 (2)
Mg5^xii—Zn3—Mg6^x	58.25 (3)	Zn4—Mg6—Zn3^xxiii	118.77 (5)
Zn4—Zn3—Mg6^x	127.37 (2)	Zn5^xxii—Mg6—Zn3^xxiii	56.72 (2)
Zn6^x—Zn3—Mg6^x	0.00 (7)	Mg5^xxii—Mg6—Zn3^xxiii	56.72 (2)
Zn4^x—Zn3—Zn6^v	138.92 (5)	Mg5—Mg6—Zn3^xxiii	131.18 (5)
Zn4^v—Zn3—Zn6^v	55.91 (3)	Zn3^xvi—Mg6—Zn3^xxiii	97.61 (3)
Zn5^xii—Zn3—Zn6^v	58.25 (3)	Zn3^x—Mg6—Zn3^xxiii	81.41 (3)
Mg5^xii—Zn3—Zn6^v	58.25 (3)	Zn3^v—Mg6—Zn3^xxiii	169.46 (8)
Zn4—Zn3—Zn6^v	127.37 (2)	Zn4^xxi—Mg6—La2	176.00 (7)
Zn6^x—Zn3—Zn6^v	97.61 (3)	Zn4—Mg6—La2	66.07 (2)
Mg6^x—Zn3—Zn6^v	97.61 (3)	Zn5^xxii—Mg6—La2	72.07 (3)
Zn4^x—Zn3—Mg6^v	138.92 (5)	Mg5^xxii—Mg6—La2	72.07 (3)
Zn4^v—Zn3—Mg6^v	55.91 (3)	Mg5—Mg6—La2	72.07 (3)
Zn5^xii—Zn3—Mg6^v	58.25 (3)	Zn3^xvi—Mg6—La2	127.32 (4)
Mg5^xii—Zn3—Mg6^v	58.25 (3)	Zn3^x—Mg6—La2	59.24 (2)
Zn4—Zn3—Mg6^v	127.37 (2)	Zn3^v—Mg6—La2	59.24 (2)
Zn6^x—Zn3—Mg6^v	97.61 (3)	Zn3^xxiii—Mg6—La2	127.32 (4)
Mg6^x—Zn3—Mg6^v	97.61 (3)	Zn4^xxi—Mg6—La2^xviii	66.07 (2)
Zn6^v—Zn3—Mg6^v	0.00 (7)	Zn4—Mg6—La2^xviii	176.00 (7)
Zn4^x—Zn3—La2^v	156.47 (5)	Zn5^xxii—Mg6—La2^xviii	72.07 (3)
Zn4^v—Zn3—La2^v	69.25 (2)	Mg5^xxii—Mg6—La2^xviii	72.07 (3)
Zn5^xii—Zn3—La2^v	75.22 (2)	Mg5—Mg6—La2^xviii	72.07 (3)
Mg5^xii—Zn3—La2^v	75.22 (2)	Zn3^xvi—Mg6—La2^xviii	59.24 (2)
Zn4—Zn3—La2^v	65.03 (2)	Zn3^x—Mg6—La2^xviii	127.32 (4)
Zn6^x—Zn3—La2^v	131.72 (5)	Zn3^v—Mg6—La2^xviii	127.32 (4)
Mg6^x—Zn3—La2^v	131.72 (5)	Zn3^xxiii—Mg6—La2^xviii	59.24 (2)
Zn6^v—Zn3—La2^v	64.55 (3)	La2—Mg6—La2^xviii	117.93 (6)
Mg6^v—Zn3—La2^v	64.55 (3)

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

(II) tricerium undeca(zinc/magnesium)

Crystal data

Ce3(Zn0.863Mg0.137)11	F(000) = 954.00
Mr = 2155.40	Dx = 6.380 Mg m^−3
Orthorhombic, Immm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2 2	Cell parameters from 1896 reflections
a = 4.5641 (6) Å	θ = 4.6–27.5°
b = 8.9542 (14) Å	µ = 31.79 mm^−1
c = 13.7261 (18) Å	T = 293 K
V = 560.96 (14) Å^3	Plate, metallic dark grey
Z = 1	0.11 × 0.10 × 0.03 mm

Data collection

Oxford Xcalibur3 CCD area-detector diffractometer	395 independent reflections
Radiation source: Enhance (Mo) X-ray Source	349 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
ω scans	θmax = 27.5°, θmin = 4.6°
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2008)	h = −5→5
Tmin = 0.046, Tmax = 0.379	k = −7→11
1896 measured reflections	l = −17→17

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.022	w = 1/[σ^2(Fo^2) + (0.0279P)^2 + 4.6238P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.051	(Δ/σ)max = 0.002
S = 1.00	Δρmax = 1.71 e Å^−3
395 reflections	Δρmin = −1.41 e Å^−3
27 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00044 (15)

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. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ce1	0.0000	0.0000	0.0000	0.0190 (2)
Ce2	0.0000	0.0000	0.29476 (4)	0.0118 (2)
Zn3	0.0000	0.27983 (10)	0.14375 (7)	0.0175 (3)
Zn4	0.0000	0.35991 (10)	0.34094 (6)	0.0151 (2)
Mg5	0.5000	0.0000	0.5000	0.0194 (9)*	0.378 (13)
Zn5	0.5000	0.0000	0.5000	0.0194 (9)*	0.622 (13)
Mg6	0.0000	0.1892 (2)	0.5000	0.0191 (7)*	0.484 (10)
Zn6	0.0000	0.1892 (2)	0.5000	0.0191 (7)*	0.516 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ce1	0.0150 (5)	0.0284 (5)	0.0136 (4)	0.000	0.000	0.000
Ce2	0.0093 (3)	0.0101 (3)	0.0160 (3)	0.000	0.000	0.000
Zn3	0.0115 (5)	0.0142 (4)	0.0267 (5)	0.000	0.000	−0.0007 (4)
Zn4	0.0116 (4)	0.0111 (4)	0.0226 (5)	0.000	0.000	0.0022 (3)

Geometric parameters (Å, º)

Ce1—Zn3^i	3.1893 (10)	Zn4—Ce1^xiv	3.3982 (7)
Ce1—Zn3	3.1893 (10)	Zn4—Ce1^xv	3.3982 (7)
Ce1—Zn3^ii	3.1893 (10)	Mg5—Zn3^vii	2.7892 (9)
Ce1—Zn3^iii	3.1893 (10)	Mg5—Zn3^xvi	2.7892 (9)
Ce1—Zn4^iv	3.3982 (7)	Mg5—Zn3^iv	2.7892 (9)
Ce1—Zn4^v	3.3982 (7)	Mg5—Zn3^xvii	2.7892 (9)
Ce1—Zn4^vi	3.3982 (7)	Mg5—Zn6^xviii	2.8421 (11)
Ce1—Zn4^vii	3.3982 (7)	Mg5—Mg6^xviii	2.8421 (11)
Ce1—Zn4^viii	3.3982 (7)	Mg5—Zn6^xix	2.8421 (11)
Ce1—Zn4^ix	3.3982 (7)	Mg5—Mg6^xix	2.8421 (11)
Ce1—Zn4^x	3.3982 (7)	Mg5—Zn6^xx	2.8421 (11)
Ce1—Zn4^xi	3.3982 (7)	Mg5—Mg6^xx	2.8421 (11)
Ce2—Zn3^iv	3.1315 (7)	Mg5—Mg6	2.8421 (11)
Ce2—Zn3^xi	3.1315 (7)	Mg5—Zn6	2.8421 (11)
Ce2—Zn3^vii	3.1315 (7)	Zn5—Zn3^vii	2.7892 (9)
Ce2—Zn3^ix	3.1315 (7)	Zn5—Zn3^xvi	2.7892 (9)
Ce2—Zn4^xi	3.2017 (7)	Zn5—Zn3^iv	2.7892 (9)
Ce2—Zn4^ix	3.2017 (7)	Zn5—Zn3^xvii	2.7892 (9)
Ce2—Zn4^iv	3.2017 (7)	Zn5—Zn6^xviii	2.8421 (11)
Ce2—Zn4^vii	3.2017 (7)	Zn5—Mg6^xviii	2.8421 (11)
Ce2—Zn3^iii	3.2519 (10)	Zn5—Zn6^xix	2.8421 (11)
Ce2—Zn3	3.2519 (10)	Zn5—Mg6^xix	2.8421 (11)
Ce2—Zn4	3.2845 (10)	Zn5—Zn6^xx	2.8421 (11)
Ce2—Zn4^iii	3.2845 (10)	Zn5—Mg6^xx	2.8421 (11)
Zn3—Zn4^ix	2.6111 (7)	Zn5—Mg6	2.8421 (11)
Zn3—Zn4^iv	2.6111 (7)	Zn5—Zn6	2.8421 (11)
Zn3—Zn5^xii	2.7892 (9)	Mg6—Zn4^xxi	2.6652 (14)
Zn3—Mg5^xii	2.7892 (9)	Mg6—Zn5^xxii	2.8421 (11)
Zn3—Zn4	2.8000 (13)	Mg6—Mg5^xxii	2.8421 (11)
Zn3—Zn6^ix	3.0295 (7)	Mg6—Zn3^xvi	3.0295 (7)
Zn3—Mg6^ix	3.0295 (7)	Mg6—Zn3^ix	3.0295 (7)
Zn3—Zn6^iv	3.0295 (7)	Mg6—Zn3^xxiii	3.0295 (7)
Zn3—Mg6^iv	3.0295 (7)	Mg6—Zn3^iv	3.0295 (7)
Zn3—Ce2^iv	3.1315 (7)	Mg6—Ce2^xviii	3.2872 (11)
Zn3—Ce2^ix	3.1315 (7)	Zn6—Zn4^xxi	2.6652 (14)
Zn4—Zn4^xiii	2.5088 (18)	Zn6—Zn5^xxii	2.8421 (11)
Zn4—Zn3^ix	2.6111 (7)	Zn6—Mg5^xxii	2.8421 (11)
Zn4—Zn3^iv	2.6111 (7)	Zn6—Zn3^xvi	3.0295 (7)
Zn4—Mg6	2.6652 (14)	Zn6—Zn3^ix	3.0295 (7)
Zn4—Zn6	2.6652 (14)	Zn6—Zn3^xxiii	3.0295 (7)
Zn4—Ce2^ix	3.2017 (7)	Zn6—Zn3^iv	3.0295 (7)
Zn4—Ce2^iv	3.2017 (7)	Zn6—Ce2^xviii	3.2872 (11)
Zn3^i—Ce1—Zn3	180.00 (3)	Zn3^vii—Mg5—Zn6^xviii	65.08 (2)
Zn3^i—Ce1—Zn3^ii	103.56 (3)	Zn3^xvi—Mg5—Zn6^xviii	114.92 (2)
Zn3—Ce1—Zn3^ii	76.44 (3)	Zn3^iv—Mg5—Zn6^xviii	114.92 (2)
Zn3^i—Ce1—Zn3^iii	76.44 (3)	Zn3^xvii—Mg5—Zn6^xviii	65.08 (2)
Zn3—Ce1—Zn3^iii	103.56 (3)	Zn3^vii—Mg5—Mg6^xviii	65.08 (2)
Zn3^ii—Ce1—Zn3^iii	180.00 (3)	Zn3^xvi—Mg5—Mg6^xviii	114.92 (2)
Zn3^i—Ce1—Zn4^iv	133.432 (14)	Zn3^iv—Mg5—Mg6^xviii	114.92 (2)
Zn3—Ce1—Zn4^iv	46.568 (14)	Zn3^xvii—Mg5—Mg6^xviii	65.08 (2)
Zn3^ii—Ce1—Zn4^iv	96.17 (2)	Zn6^xviii—Mg5—Mg6^xviii	0.00 (6)
Zn3^iii—Ce1—Zn4^iv	83.83 (2)	Zn3^vii—Mg5—Zn6^xix	114.92 (2)
Zn3^i—Ce1—Zn4^v	46.568 (13)	Zn3^xvi—Mg5—Zn6^xix	65.08 (2)
Zn3—Ce1—Zn4^v	133.432 (14)	Zn3^iv—Mg5—Zn6^xix	65.08 (2)
Zn3^ii—Ce1—Zn4^v	83.83 (2)	Zn3^xvii—Mg5—Zn6^xix	114.92 (2)
Zn3^iii—Ce1—Zn4^v	96.17 (2)	Zn6^xviii—Mg5—Zn6^xix	180.0
Zn4^iv—Ce1—Zn4^v	180.00 (2)	Mg6^xviii—Mg5—Zn6^xix	180.0
Zn3^i—Ce1—Zn4^vi	83.83 (2)	Zn3^vii—Mg5—Mg6^xix	114.92 (2)
Zn3—Ce1—Zn4^vi	96.17 (2)	Zn3^xvi—Mg5—Mg6^xix	65.08 (2)
Zn3^ii—Ce1—Zn4^vi	46.568 (14)	Zn3^iv—Mg5—Mg6^xix	65.08 (2)
Zn3^iii—Ce1—Zn4^vi	133.432 (14)	Zn3^xvii—Mg5—Mg6^xix	114.92 (2)
Zn4^iv—Ce1—Zn4^vi	136.68 (3)	Zn6^xviii—Mg5—Mg6^xix	180.0
Zn4^v—Ce1—Zn4^vi	43.32 (3)	Mg6^xviii—Mg5—Mg6^xix	180.0
Zn3^i—Ce1—Zn4^vii	96.17 (2)	Zn6^xix—Mg5—Mg6^xix	0.00 (6)
Zn3—Ce1—Zn4^vii	83.83 (2)	Zn3^vii—Mg5—Zn6^xx	65.08 (2)
Zn3^ii—Ce1—Zn4^vii	133.432 (14)	Zn3^xvi—Mg5—Zn6^xx	114.92 (2)
Zn3^iii—Ce1—Zn4^vii	46.568 (14)	Zn3^iv—Mg5—Zn6^xx	114.92 (2)
Zn4^iv—Ce1—Zn4^vii	43.32 (3)	Zn3^xvii—Mg5—Zn6^xx	65.08 (2)
Zn4^v—Ce1—Zn4^vii	136.68 (3)	Zn6^xviii—Mg5—Zn6^xx	106.82 (6)
Zn4^vi—Ce1—Zn4^vii	180.00 (2)	Mg6^xviii—Mg5—Zn6^xx	106.82 (6)
Zn3^i—Ce1—Zn4^viii	83.83 (2)	Zn6^xix—Mg5—Zn6^xx	73.18 (6)
Zn3—Ce1—Zn4^viii	96.17 (2)	Mg6^xix—Mg5—Zn6^xx	73.18 (6)
Zn3^ii—Ce1—Zn4^viii	46.568 (14)	Zn3^vii—Mg5—Mg6^xx	65.08 (2)
Zn3^iii—Ce1—Zn4^viii	133.432 (14)	Zn3^xvi—Mg5—Mg6^xx	114.92 (2)
Zn4^iv—Ce1—Zn4^viii	79.95 (3)	Zn3^iv—Mg5—Mg6^xx	114.92 (2)
Zn4^v—Ce1—Zn4^viii	100.05 (3)	Zn3^xvii—Mg5—Mg6^xx	65.08 (2)
Zn4^vi—Ce1—Zn4^viii	84.37 (2)	Zn6^xviii—Mg5—Mg6^xx	106.82 (6)
Zn4^vii—Ce1—Zn4^viii	95.63 (2)	Mg6^xviii—Mg5—Mg6^xx	106.82 (6)
Zn3^i—Ce1—Zn4^ix	133.432 (14)	Zn6^xix—Mg5—Mg6^xx	73.18 (6)
Zn3—Ce1—Zn4^ix	46.568 (14)	Mg6^xix—Mg5—Mg6^xx	73.18 (6)
Zn3^ii—Ce1—Zn4^ix	96.17 (2)	Zn6^xx—Mg5—Mg6^xx	0.00 (6)
Zn3^iii—Ce1—Zn4^ix	83.83 (2)	Zn3^vii—Mg5—Mg6	114.92 (2)
Zn4^iv—Ce1—Zn4^ix	84.37 (2)	Zn3^xvi—Mg5—Mg6	65.08 (2)
Zn4^v—Ce1—Zn4^ix	95.63 (2)	Zn3^iv—Mg5—Mg6	65.08 (2)
Zn4^vi—Ce1—Zn4^ix	79.95 (3)	Zn3^xvii—Mg5—Mg6	114.92 (2)
Zn4^vii—Ce1—Zn4^ix	100.05 (3)	Zn6^xviii—Mg5—Mg6	73.18 (6)
Zn4^viii—Ce1—Zn4^ix	136.68 (3)	Mg6^xviii—Mg5—Mg6	73.18 (6)
Zn3^i—Ce1—Zn4^x	46.568 (14)	Zn6^xix—Mg5—Mg6	106.82 (6)
Zn3—Ce1—Zn4^x	133.432 (14)	Mg6^xix—Mg5—Mg6	106.82 (6)
Zn3^ii—Ce1—Zn4^x	83.83 (2)	Zn6^xx—Mg5—Mg6	180.0
Zn3^iii—Ce1—Zn4^x	96.17 (2)	Mg6^xx—Mg5—Mg6	180.0
Zn4^iv—Ce1—Zn4^x	95.63 (2)	Zn3^vii—Mg5—Zn6	114.92 (2)
Zn4^v—Ce1—Zn4^x	84.37 (2)	Zn3^xvi—Mg5—Zn6	65.08 (2)
Zn4^vi—Ce1—Zn4^x	100.05 (3)	Zn3^iv—Mg5—Zn6	65.08 (2)
Zn4^vii—Ce1—Zn4^x	79.95 (3)	Zn3^xvii—Mg5—Zn6	114.92 (2)
Zn4^viii—Ce1—Zn4^x	43.32 (3)	Zn6^xviii—Mg5—Zn6	73.18 (6)
Zn4^ix—Ce1—Zn4^x	180.00 (3)	Mg6^xviii—Mg5—Zn6	73.18 (6)
Zn3^i—Ce1—Zn4^xi	96.17 (2)	Zn6^xix—Mg5—Zn6	106.82 (6)
Zn3—Ce1—Zn4^xi	83.83 (2)	Mg6^xix—Mg5—Zn6	106.82 (6)
Zn3^ii—Ce1—Zn4^xi	133.432 (13)	Zn6^xx—Mg5—Zn6	180.0
Zn3^iii—Ce1—Zn4^xi	46.568 (14)	Mg6^xx—Mg5—Zn6	180.0
Zn4^iv—Ce1—Zn4^xi	100.05 (3)	Mg6—Mg5—Zn6	0.0
Zn4^v—Ce1—Zn4^xi	79.95 (3)	Zn3^vii—Zn5—Zn3^xvi	180.0
Zn4^vi—Ce1—Zn4^xi	95.63 (2)	Zn3^vii—Zn5—Zn3^iv	89.95 (4)
Zn4^vii—Ce1—Zn4^xi	84.37 (2)	Zn3^xvi—Zn5—Zn3^iv	90.05 (4)
Zn4^viii—Ce1—Zn4^xi	180.00 (2)	Zn3^vii—Zn5—Zn3^xvii	90.05 (4)
Zn4^ix—Ce1—Zn4^xi	43.32 (3)	Zn3^xvi—Zn5—Zn3^xvii	89.95 (4)
Zn4^x—Ce1—Zn4^xi	136.68 (3)	Zn3^iv—Zn5—Zn3^xvii	180.0
Zn3^iv—Ce2—Zn3^xi	148.73 (4)	Zn3^vii—Zn5—Zn6^xviii	65.08 (2)
Zn3^iv—Ce2—Zn3^vii	78.03 (3)	Zn3^xvi—Zn5—Zn6^xviii	114.92 (2)
Zn3^xi—Ce2—Zn3^vii	93.56 (3)	Zn3^iv—Zn5—Zn6^xviii	114.92 (2)
Zn3^iv—Ce2—Zn3^ix	93.56 (3)	Zn3^xvii—Zn5—Zn6^xviii	65.08 (2)
Zn3^xi—Ce2—Zn3^ix	78.03 (3)	Zn3^vii—Zn5—Mg6^xviii	65.08 (2)
Zn3^vii—Ce2—Zn3^ix	148.73 (4)	Zn3^xvi—Zn5—Mg6^xviii	114.92 (2)
Zn3^iv—Ce2—Zn4^xi	157.35 (3)	Zn3^iv—Zn5—Mg6^xviii	114.92 (2)
Zn3^xi—Ce2—Zn4^xi	52.46 (2)	Zn3^xvii—Zn5—Mg6^xviii	65.08 (2)
Zn3^vii—Ce2—Zn4^xi	115.44 (2)	Zn6^xviii—Zn5—Mg6^xviii	0.00 (6)
Zn3^ix—Ce2—Zn4^xi	83.34 (2)	Zn3^vii—Zn5—Zn6^xix	114.92 (2)
Zn3^iv—Ce2—Zn4^ix	115.44 (2)	Zn3^xvi—Zn5—Zn6^xix	65.08 (2)
Zn3^xi—Ce2—Zn4^ix	83.34 (2)	Zn3^iv—Zn5—Zn6^xix	65.08 (2)
Zn3^vii—Ce2—Zn4^ix	157.34 (3)	Zn3^xvii—Zn5—Zn6^xix	114.92 (2)
Zn3^ix—Ce2—Zn4^ix	52.46 (2)	Zn6^xviii—Zn5—Zn6^xix	180.0
Zn4^xi—Ce2—Zn4^ix	46.13 (3)	Mg6^xviii—Zn5—Zn6^xix	180.0
Zn3^iv—Ce2—Zn4^iv	52.46 (2)	Zn3^vii—Zn5—Mg6^xix	114.92 (2)
Zn3^xi—Ce2—Zn4^iv	157.34 (3)	Zn3^xvi—Zn5—Mg6^xix	65.08 (2)
Zn3^vii—Ce2—Zn4^iv	83.34 (2)	Zn3^iv—Zn5—Mg6^xix	65.08 (2)
Zn3^ix—Ce2—Zn4^iv	115.44 (2)	Zn3^xvii—Zn5—Mg6^xix	114.92 (2)
Zn4^xi—Ce2—Zn4^iv	108.85 (3)	Zn6^xviii—Zn5—Mg6^xix	180.0
Zn4^ix—Ce2—Zn4^iv	90.92 (3)	Mg6^xviii—Zn5—Mg6^xix	180.0
Zn3^iv—Ce2—Zn4^vii	83.34 (2)	Zn6^xix—Zn5—Mg6^xix	0.00 (6)
Zn3^xi—Ce2—Zn4^vii	115.44 (2)	Zn3^vii—Zn5—Zn6^xx	65.08 (2)
Zn3^vii—Ce2—Zn4^vii	52.46 (2)	Zn3^xvi—Zn5—Zn6^xx	114.92 (2)
Zn3^ix—Ce2—Zn4^vii	157.35 (3)	Zn3^iv—Zn5—Zn6^xx	114.92 (2)
Zn4^xi—Ce2—Zn4^vii	90.92 (3)	Zn3^xvii—Zn5—Zn6^xx	65.08 (2)
Zn4^ix—Ce2—Zn4^vii	108.85 (3)	Zn6^xviii—Zn5—Zn6^xx	106.82 (6)
Zn4^iv—Ce2—Zn4^vii	46.13 (3)	Mg6^xviii—Zn5—Zn6^xx	106.82 (6)
Zn3^iv—Ce2—Zn3^iii	131.060 (13)	Zn6^xix—Zn5—Zn6^xx	73.18 (6)
Zn3^xi—Ce2—Zn3^iii	71.74 (2)	Mg6^xix—Zn5—Zn6^xx	73.18 (6)
Zn3^vii—Ce2—Zn3^iii	71.74 (2)	Zn3^vii—Zn5—Mg6^xx	65.08 (2)
Zn3^ix—Ce2—Zn3^iii	131.060 (13)	Zn3^xvi—Zn5—Mg6^xx	114.92 (2)
Zn4^xi—Ce2—Zn3^iii	47.723 (14)	Zn3^iv—Zn5—Mg6^xx	114.92 (2)
Zn4^ix—Ce2—Zn3^iii	86.05 (2)	Zn3^xvii—Zn5—Mg6^xx	65.08 (2)
Zn4^iv—Ce2—Zn3^iii	86.05 (2)	Zn6^xviii—Zn5—Mg6^xx	106.82 (6)
Zn4^vii—Ce2—Zn3^iii	47.723 (14)	Mg6^xviii—Zn5—Mg6^xx	106.82 (6)
Zn3^iv—Ce2—Zn3	71.74 (2)	Zn6^xix—Zn5—Mg6^xx	73.18 (6)
Zn3^xi—Ce2—Zn3	131.060 (14)	Mg6^xix—Zn5—Mg6^xx	73.18 (6)
Zn3^vii—Ce2—Zn3	131.060 (14)	Zn6^xx—Zn5—Mg6^xx	0.00 (6)
Zn3^ix—Ce2—Zn3	71.74 (2)	Zn3^vii—Zn5—Mg6	114.92 (2)
Zn4^xi—Ce2—Zn3	86.05 (2)	Zn3^xvi—Zn5—Mg6	65.08 (2)
Zn4^ix—Ce2—Zn3	47.723 (14)	Zn3^iv—Zn5—Mg6	65.08 (2)
Zn4^iv—Ce2—Zn3	47.723 (14)	Zn3^xvii—Zn5—Mg6	114.92 (2)
Zn4^vii—Ce2—Zn3	86.05 (2)	Zn6^xviii—Zn5—Mg6	73.18 (6)
Zn3^iii—Ce2—Zn3	100.80 (4)	Mg6^xviii—Zn5—Mg6	73.18 (6)
Zn3^iv—Ce2—Zn4	47.955 (14)	Zn6^xix—Zn5—Mg6	106.82 (6)
Zn3^xi—Ce2—Zn4	124.451 (19)	Mg6^xix—Zn5—Mg6	106.82 (6)
Zn3^vii—Ce2—Zn4	124.450 (19)	Zn6^xx—Zn5—Mg6	180.0
Zn3^ix—Ce2—Zn4	47.955 (14)	Mg6^xx—Zn5—Mg6	180.0
Zn4^xi—Ce2—Zn4	119.782 (18)	Zn3^vii—Zn5—Zn6	114.92 (2)
Zn4^ix—Ce2—Zn4	74.21 (2)	Zn3^xvi—Zn5—Zn6	65.08 (2)
Zn4^iv—Ce2—Zn4	74.21 (2)	Zn3^iv—Zn5—Zn6	65.08 (2)
Zn4^vii—Ce2—Zn4	119.782 (18)	Zn3^xvii—Zn5—Zn6	114.92 (2)
Zn3^iii—Ce2—Zn4	151.53 (3)	Zn6^xviii—Zn5—Zn6	73.18 (6)
Zn3—Ce2—Zn4	50.73 (2)	Mg6^xviii—Zn5—Zn6	73.18 (6)
Zn3^iv—Ce2—Zn4^iii	124.450 (19)	Zn6^xix—Zn5—Zn6	106.82 (6)
Zn3^xi—Ce2—Zn4^iii	47.955 (14)	Mg6^xix—Zn5—Zn6	106.82 (6)
Zn3^vii—Ce2—Zn4^iii	47.955 (14)	Zn6^xx—Zn5—Zn6	180.0
Zn3^ix—Ce2—Zn4^iii	124.450 (19)	Mg6^xx—Zn5—Zn6	180.0
Zn4^xi—Ce2—Zn4^iii	74.21 (2)	Mg6—Zn5—Zn6	0.0
Zn4^ix—Ce2—Zn4^iii	119.782 (18)	Zn4^xxi—Mg6—Zn4	110.00 (8)
Zn4^iv—Ce2—Zn4^iii	119.782 (18)	Zn4^xxi—Mg6—Zn5^xxii	109.991 (12)
Zn4^vii—Ce2—Zn4^iii	74.21 (2)	Zn4—Mg6—Zn5^xxii	109.991 (12)
Zn3^iii—Ce2—Zn4^iii	50.73 (2)	Zn4^xxi—Mg6—Mg5^xxii	109.991 (12)
Zn3—Ce2—Zn4^iii	151.53 (3)	Zn4—Mg6—Mg5^xxii	109.991 (12)
Zn4—Ce2—Zn4^iii	157.75 (4)	Zn5^xxii—Mg6—Mg5^xxii	0.0
Zn4^ix—Zn3—Zn4^iv	121.85 (5)	Zn4^xxi—Mg6—Mg5	109.991 (12)
Zn4^ix—Zn3—Zn5^xii	113.30 (3)	Zn4—Mg6—Mg5	109.991 (12)
Zn4^iv—Zn3—Zn5^xii	113.30 (3)	Zn5^xxii—Mg6—Mg5	106.82 (6)
Zn4^ix—Zn3—Mg5^xii	113.30 (3)	Mg5^xxii—Mg6—Mg5	106.82 (6)
Zn4^iv—Zn3—Mg5^xii	113.30 (3)	Zn4^xxi—Mg6—Zn5	109.991 (12)
Zn5^xii—Zn3—Mg5^xii	0.0	Zn4—Mg6—Zn5	109.991 (12)
Zn4^ix—Zn3—Zn4	92.58 (3)	Zn5^xxii—Mg6—Zn5	106.82 (6)
Zn4^iv—Zn3—Zn4	92.58 (3)	Mg5^xxii—Mg6—Zn5	106.82 (6)
Zn5^xii—Zn3—Zn4	120.19 (4)	Mg5—Mg6—Zn5	0.0
Mg5^xii—Zn3—Zn4	120.19 (4)	Zn4^xxi—Mg6—Zn3^xvi	54.12 (2)
Zn4^ix—Zn3—Zn6^ix	55.80 (3)	Zn4—Mg6—Zn3^xvi	118.75 (5)
Zn4^iv—Zn3—Zn6^ix	138.99 (5)	Zn5^xxii—Mg6—Zn3^xvi	131.25 (4)
Zn5^xii—Zn3—Zn6^ix	58.30 (3)	Mg5^xxii—Mg6—Zn3^xvi	131.25 (4)
Mg5^xii—Zn3—Zn6^ix	58.30 (3)	Mg5—Mg6—Zn3^xvi	56.615 (19)
Zn4—Zn3—Zn6^ix	127.31 (2)	Zn5—Mg6—Zn3^xvi	56.615 (19)
Zn4^ix—Zn3—Mg6^ix	55.80 (3)	Zn4^xxi—Mg6—Zn3^ix	118.75 (5)
Zn4^iv—Zn3—Mg6^ix	138.99 (5)	Zn4—Mg6—Zn3^ix	54.12 (2)
Zn5^xii—Zn3—Mg6^ix	58.30 (3)	Zn5^xxii—Mg6—Zn3^ix	56.615 (19)
Mg5^xii—Zn3—Mg6^ix	58.30 (3)	Mg5^xxii—Mg6—Zn3^ix	56.615 (19)
Zn4—Zn3—Mg6^ix	127.31 (2)	Mg5—Mg6—Zn3^ix	131.25 (4)
Zn6^ix—Zn3—Mg6^ix	0.0	Zn5—Mg6—Zn3^ix	131.25 (4)
Zn4^ix—Zn3—Zn6^iv	138.99 (5)	Zn3^xvi—Mg6—Zn3^ix	169.49 (8)
Zn4^iv—Zn3—Zn6^iv	55.80 (3)	Zn4^xxi—Mg6—Zn3^xxiii	54.12 (2)
Zn5^xii—Zn3—Zn6^iv	58.30 (3)	Zn4—Mg6—Zn3^xxiii	118.75 (5)
Mg5^xii—Zn3—Zn6^iv	58.30 (3)	Zn5^xxii—Mg6—Zn3^xxiii	56.615 (19)
Zn4—Zn3—Zn6^iv	127.31 (2)	Mg5^xxii—Mg6—Zn3^xxiii	56.615 (19)
Zn6^ix—Zn3—Zn6^iv	97.75 (3)	Mg5—Mg6—Zn3^xxiii	131.25 (4)
Mg6^ix—Zn3—Zn6^iv	97.75 (3)	Zn5—Mg6—Zn3^xxiii	131.25 (4)
Zn4^ix—Zn3—Mg6^iv	138.99 (5)	Zn3^xvi—Mg6—Zn3^xxiii	97.75 (3)
Zn4^iv—Zn3—Mg6^iv	55.80 (3)	Zn3^ix—Mg6—Zn3^xxiii	81.28 (3)
Zn5^xii—Zn3—Mg6^iv	58.30 (3)	Zn4^xxi—Mg6—Zn3^iv	118.75 (5)
Mg5^xii—Zn3—Mg6^iv	58.30 (3)	Zn4—Mg6—Zn3^iv	54.12 (2)
Zn4—Zn3—Mg6^iv	127.31 (2)	Zn5^xxii—Mg6—Zn3^iv	131.25 (4)
Zn6^ix—Zn3—Mg6^iv	97.75 (3)	Mg5^xxii—Mg6—Zn3^iv	131.25 (4)
Mg6^ix—Zn3—Mg6^iv	97.75 (3)	Mg5—Mg6—Zn3^iv	56.615 (19)
Zn6^iv—Zn3—Mg6^iv	0.00 (7)	Zn5—Mg6—Zn3^iv	56.615 (19)
Zn4^ix—Zn3—Ce2^iv	156.48 (4)	Zn3^xvi—Mg6—Zn3^iv	81.28 (3)
Zn4^iv—Zn3—Ce2^iv	69.09 (2)	Zn3^ix—Mg6—Zn3^iv	97.75 (3)
Zn5^xii—Zn3—Ce2^iv	75.27 (2)	Zn3^xxiii—Mg6—Zn3^iv	169.49 (8)
Mg5^xii—Zn3—Ce2^iv	75.27 (2)	Zn4^xxi—Mg6—Ce2	176.02 (6)
Zn4—Zn3—Ce2^iv	65.06 (2)	Zn4—Mg6—Ce2	66.02 (2)
Zn6^ix—Zn3—Ce2^iv	131.82 (5)	Zn5^xxii—Mg6—Ce2	72.11 (3)
Mg6^ix—Zn3—Ce2^iv	131.82 (5)	Mg5^xxii—Mg6—Ce2	72.11 (3)
Zn6^iv—Zn3—Ce2^iv	64.47 (3)	Mg5—Mg6—Ce2	72.11 (3)
Mg6^iv—Zn3—Ce2^iv	64.47 (3)	Zn5—Mg6—Ce2	72.11 (3)
Zn4^ix—Zn3—Ce2^ix	69.09 (2)	Zn3^xvi—Mg6—Ce2	127.25 (3)
Zn4^iv—Zn3—Ce2^ix	156.48 (4)	Zn3^ix—Mg6—Ce2	59.271 (19)
Zn5^xii—Zn3—Ce2^ix	75.27 (2)	Zn3^xxiii—Mg6—Ce2	127.25 (3)
Mg5^xii—Zn3—Ce2^ix	75.27 (2)	Zn3^iv—Mg6—Ce2	59.271 (19)
Zn4—Zn3—Ce2^ix	65.06 (2)	Zn4^xxi—Mg6—Ce2^xviii	66.02 (2)
Zn6^ix—Zn3—Ce2^ix	64.47 (3)	Zn4—Mg6—Ce2^xviii	176.02 (6)
Mg6^ix—Zn3—Ce2^ix	64.47 (3)	Zn5^xxii—Mg6—Ce2^xviii	72.11 (3)
Zn6^iv—Zn3—Ce2^ix	131.82 (5)	Mg5^xxii—Mg6—Ce2^xviii	72.11 (3)
Mg6^iv—Zn3—Ce2^ix	131.82 (5)	Mg5—Mg6—Ce2^xviii	72.11 (3)
Ce2^iv—Zn3—Ce2^ix	93.56 (3)	Zn5—Mg6—Ce2^xviii	72.11 (3)
Zn4^ix—Zn3—Ce1	70.93 (3)	Zn3^xvi—Mg6—Ce2^xviii	59.271 (19)
Zn4^iv—Zn3—Ce1	70.93 (3)	Zn3^ix—Mg6—Ce2^xviii	127.25 (3)
Zn5^xii—Zn3—Ce1	96.75 (3)	Zn3^xxiii—Mg6—Ce2^xviii	59.271 (19)
Mg5^xii—Zn3—Ce1	96.75 (3)	Zn3^iv—Mg6—Ce2^xviii	127.25 (3)
Zn4—Zn3—Ce1	143.06 (4)	Ce2—Mg6—Ce2^xviii	117.96 (6)
Zn6^ix—Zn3—Ce1	70.67 (3)	Zn4^xxi—Zn6—Zn4	110.00 (8)
Mg6^ix—Zn3—Ce1	70.67 (3)	Zn4^xxi—Zn6—Zn5^xxii	109.991 (12)
Zn6^iv—Zn3—Ce1	70.67 (3)	Zn4—Zn6—Zn5^xxii	109.991 (12)
Mg6^iv—Zn3—Ce1	70.67 (3)	Zn4^xxi—Zn6—Mg5^xxii	109.991 (12)
Ce2^iv—Zn3—Ce1	131.401 (17)	Zn4—Zn6—Mg5^xxii	109.991 (12)
Ce2^ix—Zn3—Ce1	131.401 (17)	Zn5^xxii—Zn6—Mg5^xxii	0.0
Zn4^xiii—Zn4—Zn3^ix	118.64 (3)	Zn4^xxi—Zn6—Mg5	109.991 (12)
Zn4^xiii—Zn4—Zn3^iv	118.64 (3)	Zn4—Zn6—Mg5	109.991 (12)
Zn3^ix—Zn4—Zn3^iv	121.85 (5)	Zn5^xxii—Zn6—Mg5	106.82 (6)
Zn4^xiii—Zn4—Mg6	125.00 (4)	Mg5^xxii—Zn6—Mg5	106.82 (6)
Zn3^ix—Zn4—Mg6	70.08 (3)	Zn4^xxi—Zn6—Zn5	109.991 (12)
Zn3^iv—Zn4—Mg6	70.08 (3)	Zn4—Zn6—Zn5	109.991 (12)
Zn4^xiii—Zn4—Zn6	125.00 (4)	Zn5^xxii—Zn6—Zn5	106.82 (6)
Zn3^ix—Zn4—Zn6	70.08 (3)	Mg5^xxii—Zn6—Zn5	106.82 (6)
Zn3^iv—Zn4—Zn6	70.08 (3)	Mg5—Zn6—Zn5	0.0
Mg6—Zn4—Zn6	0.00 (6)	Zn4^xxi—Zn6—Zn3^xvi	54.12 (2)
Zn4^xiii—Zn4—Zn3	104.84 (2)	Zn4—Zn6—Zn3^xvi	118.75 (5)
Zn3^ix—Zn4—Zn3	87.42 (3)	Zn5^xxii—Zn6—Zn3^xvi	131.25 (4)
Zn3^iv—Zn4—Zn3	87.42 (3)	Mg5^xxii—Zn6—Zn3^xvi	131.25 (4)
Mg6—Zn4—Zn3	130.16 (5)	Mg5—Zn6—Zn3^xvi	56.615 (19)
Zn6—Zn4—Zn3	130.16 (5)	Zn5—Zn6—Zn3^xvi	56.615 (19)
Zn4^xiii—Zn4—Ce2^ix	66.934 (16)	Zn4^xxi—Zn6—Zn3^ix	118.75 (5)
Zn3^ix—Zn4—Ce2^ix	67.15 (2)	Zn4—Zn6—Zn3^ix	54.12 (2)
Zn3^iv—Zn4—Ce2^ix	149.04 (4)	Zn5^xxii—Zn6—Zn3^ix	56.615 (19)
Mg6—Zn4—Ce2^ix	134.531 (14)	Mg5^xxii—Zn6—Zn3^ix	56.615 (19)
Zn6—Zn4—Ce2^ix	134.531 (14)	Mg5—Zn6—Zn3^ix	131.25 (4)
Zn3—Zn4—Ce2^ix	62.48 (2)	Zn5—Zn6—Zn3^ix	131.25 (4)
Zn4^xiii—Zn4—Ce2^iv	66.934 (16)	Zn3^xvi—Zn6—Zn3^ix	169.49 (8)
Zn3^ix—Zn4—Ce2^iv	149.04 (4)	Zn4^xxi—Zn6—Zn3^xxiii	54.12 (2)
Zn3^iv—Zn4—Ce2^iv	67.15 (2)	Zn4—Zn6—Zn3^xxiii	118.75 (5)
Mg6—Zn4—Ce2^iv	134.531 (13)	Zn5^xxii—Zn6—Zn3^xxiii	56.615 (19)
Zn6—Zn4—Ce2^iv	134.531 (13)	Mg5^xxii—Zn6—Zn3^xxiii	56.615 (19)
Zn3—Zn4—Ce2^iv	62.48 (2)	Mg5—Zn6—Zn3^xxiii	131.25 (4)
Ce2^ix—Zn4—Ce2^iv	90.92 (3)	Zn5—Zn6—Zn3^xxiii	131.25 (4)
Zn4^xiii—Zn4—Ce2	168.873 (18)	Zn3^xvi—Zn6—Zn3^xxiii	97.75 (3)
Zn3^ix—Zn4—Ce2	62.95 (3)	Zn3^ix—Zn6—Zn3^xxiii	81.28 (3)
Zn3^iv—Zn4—Ce2	62.95 (3)	Zn4^xxi—Zn6—Zn3^iv	118.75 (5)
Mg6—Zn4—Ce2	66.13 (4)	Zn4—Zn6—Zn3^iv	54.12 (2)
Zn6—Zn4—Ce2	66.13 (4)	Zn5^xxii—Zn6—Zn3^iv	131.25 (4)
Zn3—Zn4—Ce2	64.04 (3)	Mg5^xxii—Zn6—Zn3^iv	131.25 (4)
Ce2^ix—Zn4—Ce2	105.79 (2)	Mg5—Zn6—Zn3^iv	56.615 (19)
Ce2^iv—Zn4—Ce2	105.79 (2)	Zn5—Zn6—Zn3^iv	56.615 (19)
Zn4^xiii—Zn4—Ce1^xiv	68.338 (14)	Zn3^xvi—Zn6—Zn3^iv	81.28 (3)
Zn3^ix—Zn4—Ce1^xiv	135.41 (4)	Zn3^ix—Zn6—Zn3^iv	97.75 (3)
Zn3^iv—Zn4—Ce1^xiv	62.50 (2)	Zn3^xxiii—Zn6—Zn3^iv	169.49 (8)
Mg6—Zn4—Ce1^xiv	71.67 (3)	Zn4^xxi—Zn6—Ce2	176.02 (6)
Zn6—Zn4—Ce1^xiv	71.67 (3)	Zn4—Zn6—Ce2	66.02 (2)
Zn3—Zn4—Ce1^xiv	135.690 (14)	Zn5^xxii—Zn6—Ce2	72.11 (3)
Ce2^ix—Zn4—Ce1^xiv	135.06 (3)	Mg5^xxii—Zn6—Ce2	72.11 (3)
Ce2^iv—Zn4—Ce1^xiv	75.553 (16)	Mg5—Zn6—Ce2	72.11 (3)
Ce2—Zn4—Ce1^xiv	119.09 (2)	Zn5—Zn6—Ce2	72.11 (3)
Zn4^xiii—Zn4—Ce1^xv	68.338 (14)	Zn3^xvi—Zn6—Ce2	127.25 (3)
Zn3^ix—Zn4—Ce1^xv	62.50 (2)	Zn3^ix—Zn6—Ce2	59.271 (19)
Zn3^iv—Zn4—Ce1^xv	135.41 (4)	Zn3^xxiii—Zn6—Ce2	127.25 (3)
Mg6—Zn4—Ce1^xv	71.67 (3)	Zn3^iv—Zn6—Ce2	59.271 (19)
Zn6—Zn4—Ce1^xv	71.67 (3)	Zn4^xxi—Zn6—Ce2^xviii	66.02 (2)
Zn3—Zn4—Ce1^xv	135.690 (14)	Zn4—Zn6—Ce2^xviii	176.02 (6)
Ce2^ix—Zn4—Ce1^xv	75.553 (16)	Zn5^xxii—Zn6—Ce2^xviii	72.11 (3)
Ce2^iv—Zn4—Ce1^xv	135.06 (3)	Mg5^xxii—Zn6—Ce2^xviii	72.11 (3)
Ce2—Zn4—Ce1^xv	119.09 (2)	Mg5—Zn6—Ce2^xviii	72.11 (3)
Ce1^xiv—Zn4—Ce1^xv	84.37 (2)	Zn5—Zn6—Ce2^xviii	72.11 (3)
Zn3^vii—Mg5—Zn3^xvi	180.0	Zn3^xvi—Zn6—Ce2^xviii	59.271 (19)
Zn3^vii—Mg5—Zn3^iv	89.95 (4)	Zn3^ix—Zn6—Ce2^xviii	127.25 (3)
Zn3^xvi—Mg5—Zn3^iv	90.05 (4)	Zn3^xxiii—Zn6—Ce2^xviii	59.271 (19)
Zn3^vii—Mg5—Zn3^xvii	90.05 (4)	Zn3^iv—Zn6—Ce2^xviii	127.25 (3)
Zn3^xvi—Mg5—Zn3^xvii	89.95 (4)	Ce2—Zn6—Ce2^xviii	117.96 (6)
Zn3^iv—Mg5—Zn3^xvii	180.0

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