LaZn12.37 (1), a zinc-deficient variant of the NaZn13 structure type

Oshchapovsky, I.; Pavlyuk, V.; Dmytriv, G.; White, F.

doi:10.1107/S1600536811028893

inorganic compounds

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Volume 67| Part 8| August 2011| Page i43

doi:10.1107/S1600536811028893

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LaZn_12.37 (1), a zinc-deficient variant of the NaZn₁₃ structure type

Igor Oshchapovsky,^a ^* Volodymyr Pavlyuk,^a ‡ Grygoriy Dmytriv ^a and Fraser White ^b

^aDepartment of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla i Mefodia 6,79005 Lviv, Ukraine, and ^bAgilent Technologies UK Ltd, 10 Mead Road, Oxford Industrial Park, Yarnton, Oxfordshire, OX5 1QU, England
^*Correspondence e-mail: romaniuk@ua.fm

(Received 10 July 2011; accepted 18 July 2011; online 30 July 2011)

The title compound (lanthanum dodecazinc), LaZn_12.37 (1), is confirmed to be a nonstoichiometric (zinc-deficient) modification of the NaZn₁₃ structure type, in which one Zn atom (Wyckoff site 8b, site symmetry m $[\overline{3}]$ ) has a fractional site occupancy of 0.372 (11). The other Zn atom (96i, m) and the La atom (8a, 432) are fully occupied. The coordination polyhedra of the Zn atoms are distorted icosahedra, whereas the La atoms are surrounded by 24 Zn atoms, forming pseudo-Frank–Kasper polyhedra. Electronic structure calculations indicate that Zn—Zn bonding is much stronger than La—Zn bonding.

Related literature

For general background to intermetallics, see: Berche et al. (2009 ); Oshchapovsky et al. (2010 ); Pavlyuk et al. (2009 ); Rolla & Iandelli (1941 ). For isotypic structures, see: Iandelli & Palenzona (1967 ); Kuz'ma et al. (1966 ); Veleckis et al. (1967 ). For electronic structure calculations with the TB-LMTO-ASA package, see: Andersen et al. (1986 ).

Experimental

Crystal data

LaZn_12.37
M_r = 947.00
Cubic, $[F m \overline 3c ]$
a = 12.0940 (9) Å
V = 1768.9 (2) Å³
Z = 8
Mo Kα radiation
μ = 37.49 mm⁻¹
T = 293 K
0.05 × 0.03 × 0.01 mm

Data collection

Agilent Gemini Ultra diffractometer with Eos CCD detector
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011 ) T_min = 0.368, T_max = 1.0
1543 measured reflections
110 independent reflections
108 reflections with I > 2σ(I)
R_int = 0.122

Refinement

R[F² > 2σ(F²)] = 0.024
wR(F²) = 0.052
S = 1.22
110 reflections
12 parameters
Δρ_max = 0.81 e Å⁻³
Δρ_min = −1.08 e Å⁻³

Data collection: CrysAlis PRO (Agilent, 2011); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2006 ) and VESTA (Momma & Izumi, 2008 ); software used to prepare material for publication: publCIF (Westrip, 2010 ).

Supporting information

Crystal structure: contains datablocks I, New_Global_Publ_Block. DOI: 10.1107/S1600536811028893/hb5947sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536811028893/hb5947Isup2.hkl

checkCIF report

Comment top

The results presented in this paper are the part of systematic investigation of ternary rare earth–Zn–Sn systems (see Pavlyuk et al., (2009) and Oshchapovsky et al., (2010)). The corresponding binary La—Zn system is not completely explored yet (Berche et al., 2009).

LaZn_12.37 (1) is the only nonstoichiometric compound in the binary La—Zn system. It was found by Rolla et al.(Rolla & Iandelli,1941) for the first time. Later Kuz'ma et al., (1966), Veleckis et al.,(1967) and Iandelli & Palenzona, (1967) determined the cell parameters of LaZn_12.37 (1). These parameters vary a little so Veleckis et al. supposed that LaZn_12.37 (1) was nonstoichiometric. However, according to Berche et al. (2009) the homogeneity range was not determined accurately. Until now there were no single-crystal data indicating positions with partial occupation. In this article we will try to fill this gap. Unit cell projection of the LaZn_12.37 (1) compound together with coordination polyhedra of atoms are given in Figure 1. La1 atoms are surrounded by 24 fully occupied positions of zinc atoms forming pseudo-Frank-Kasper polyhedra [LaZn₂₄] (CN = 24). Coordination polyhedron of the Zn2 atom is distorted icosahedron [ZnLa₂Zn₁₀] (CN = 12) made of two lanthanum atoms and ten or nine zinc atoms (one position is partially occupied). Zn3 atom in partially occupied position is surrounded by twelve zinc atoms forming isosahedron [ZnZn₁₂].

Electronic structure of LaZn_12.37 (1) was calculated using TB-LMTO-ASA (Andersen et al., 1986) program package. According to the results of calculations by TB-LMTO-ASA package this compound has metallic bonding (see Fig.2). In this compound the formation of bonds is close to those in Zintl phases, however they have different coordination polyhedra. Lanthanum atoms donate their electrons to zinc atoms. So positive charge density can be observed around lanthanum atoms and negative charge density is around zinc atoms. This indicates that besides of metallic bonding which is dominate in this compound the weak covalent interaction also exists. ELF which indicates bond formation is mostly located at zinc atoms (see Fig. 3 a, b, c). Thus zinc - zinc bonding is much stronger than lanthanum - zinc bonding. So this compound can be treated as insertion of lanthanum atoms into framework made of zinc atoms.

Related literature top

For general background to intermetallics, see: Berche et al. (2009); Oshchapovsky et al. (2010); Pavlyuk et al. (2009); Rolla & Iandelli (1941). For isostructural/isotypic structures, see: Iandelli & Palenzona (1967); Kuz'ma et al. (1966); Veleckis et al. (1967). For electronic structure calculations with the TB-LMTO-ASA package, see: Andersen et al. (1986).

Experimental top

Small irregularly shaped single-crystal of the LaZn_12.37 (1) binary compound was selected by mechanical fragmentation of sample with nominal composition LaZn₂₀Sn_2. Alloy was prepared by mixing stoichiometric amounts of powders of zinc, tin and LaZn ligature with subsequent pressing them into pellets. These pellets were enclosed in evacuated silica ampoules and heated in the resistance oven. After that alloys were annealed at 600°C for 30 days and quenched in cold water. No reaction between alloys and quartz containers was observed.

Computing details top

Data collection: CrysAlis PRO (Agilent, 2011); cell refinement: CrysAlis PRO (Agilent, 2011); data reduction: CrysAlis PRO (Agilent, 2011); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2006)and VESTA (Momma & Izumi, 2008); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top

	Fig. 1. Unit cell projection and coordination polyhedra of atoms in the LaZn_12.37 (1) compound
	Fig. 2. Density of states plot in the LaZn_12.37 (1) compound
	Fig. 3. The results of electromic localization function calculations. a - unit cell slice with x=0–1, y=0–1, z=0–0.25 and isosurface drawn at the ELF level=0.5; b - ELF map drawn at z=0; c - ELF map drawn at z=0.25.

lanthanum dodecazinc top

Crystal data top

LaZn_12.37	D_x = 7.113 Mg m⁻³
M_r = 947.00	Mo Kα radiation, λ = 0.71073 Å
Cubic, Fm3c	Cell parameters from 811 reflections
Hall symbol: -F 4c 2 3	θ = 3.4–28.9°
a = 12.0940 (9) Å	µ = 37.49 mm⁻¹
V = 1768.9 (2) Å³	T = 293 K
Z = 8	Irregular platelet, grey
F(000) = 3426.0	0.05 × 0.03 × 0.01 mm

Data collection top

Agilent Gemini Ultra diffractometer with Eos CCD detector	110 independent reflections
Radiation source: Enhance (Mo) X-ray Source	108 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.122
ω scans	θ_max = 28.3°, θ_min = 3.4°
Absorption correction: multi-scan CrysAlis PRO (Agilent, 2011)	h = −14→16
T_min = 0.368, T_max = 1.0	k = −16→16
1543 measured reflections	l = −9→16

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.024	w = 1/[σ²(F_o²) + (0.0097P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.052	(Δ/σ)_max < 0.001
S = 1.22	Δρ_max = 0.81 e Å⁻³
110 reflections	Δρ_min = −1.08 e Å⁻³
12 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00058 (8)

Crystal data top

LaZn_12.37	Z = 8
M_r = 947.00	Mo Kα radiation
Cubic, Fm3c	µ = 37.49 mm⁻¹
a = 12.0940 (9) Å	T = 293 K
V = 1768.9 (2) Å³	0.05 × 0.03 × 0.01 mm

Data collection top

Agilent Gemini Ultra diffractometer with Eos CCD detector	110 independent reflections
Absorption correction: multi-scan CrysAlis PRO (Agilent, 2011)	108 reflections with I > 2σ(I)
T_min = 0.368, T_max = 1.0	R_int = 0.122
1543 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.024	12 parameters
wR(F²) = 0.052	0 restraints
S = 1.22	Δρ_max = 0.81 e Å⁻³
110 reflections	Δρ_min = −1.08 e Å⁻³

Special details top

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

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 (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
La1	0.2500	0.2500	0.2500	0.0081 (5)
Zn2	0.0000	0.17786 (6)	0.11938 (6)	0.0113 (4)
Zn3	0.0000	0.0000	0.0000	0.006 (2)	0.372 (11)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
La1	0.0081 (5)	0.0081 (5)	0.0081 (5)	0.000	0.000	0.000
Zn2	0.0120 (5)	0.0097 (5)	0.0123 (5)	0.000	0.000	0.0031 (3)
Zn3	0.006 (2)	0.006 (2)	0.006 (2)	0.000	0.000	0.000

Geometric parameters (Å, º) top

La1—Zn2ⁱ	3.5211 (4)	Zn2—Zn2ⁱⁱ	2.6854 (8)
La1—Zn2ⁱⁱ	3.5211 (4)	Zn2—Zn2ⁱ	2.6854 (8)
La1—Zn2	3.5211 (4)	Zn2—Zn2^ix	2.6859 (12)
La1—Zn2ⁱⁱⁱ	3.5211 (4)	Zn2—Zn2^xv	2.6859 (12)
La1—Zn2^iv	3.5211 (4)	Zn2—Zn2^xvi	2.8875 (15)
La1—Zn2^v	3.5211 (4)	Zn2—La1^xvii	3.5211 (4)
La1—Zn2^vi	3.5211 (4)	Zn3—Zn2^xviii	2.5906 (7)
La1—Zn2^vii	3.5211 (4)	Zn3—Zn2^xix	2.5906 (7)
La1—Zn2^viii	3.5211 (4)	Zn3—Zn2^xx	2.5906 (7)
La1—Zn2^ix	3.5211 (4)	Zn3—Zn2ⁱ	2.5906 (7)
La1—Zn2^x	3.5211 (4)	Zn3—Zn2ⁱⁱ	2.5906 (7)
La1—Zn2^xi	3.5211 (4)	Zn3—Zn2^xiii	2.5906 (7)
Zn2—Zn2^xii	2.5522 (10)	Zn3—Zn2^xxi	2.5906 (7)
Zn2—Zn2^x	2.5522 (10)	Zn3—Zn2^xxii	2.5906 (7)
Zn2—Zn3	2.5906 (7)	Zn3—Zn2^xxiii	2.5906 (7)
Zn2—Zn2^xiii	2.6854 (8)	Zn3—Zn2^xvi	2.5906 (7)
Zn2—Zn2^xiv	2.6854 (8)	Zn3—Zn2^xiv	2.5906 (7)

Zn2ⁱ—La1—Zn2ⁱⁱ	44.832 (17)	Zn2ⁱⁱ—Zn2—Zn2^xv	161.98 (3)
Zn2ⁱ—La1—Zn2	44.832 (17)	Zn2ⁱ—Zn2—Zn2^xv	108.22 (3)
Zn2ⁱⁱ—La1—Zn2	44.832 (17)	Zn2^ix—Zn2—Zn2^xv	65.03 (3)
Zn2ⁱ—La1—Zn2ⁱⁱⁱ	163.67 (2)	Zn2^xii—Zn2—Zn2^xvi	106.09 (2)
Zn2ⁱⁱ—La1—Zn2ⁱⁱⁱ	128.82 (2)	Zn2^x—Zn2—Zn2^xvi	163.91 (2)
Zn2—La1—Zn2ⁱⁱⁱ	146.29 (2)	Zn3—Zn2—Zn2^xvi	56.130 (16)
Zn2ⁱ—La1—Zn2^iv	128.82 (2)	Zn2^xiii—Zn2—Zn2^xvi	57.477 (19)
Zn2ⁱⁱ—La1—Zn2^iv	146.29 (2)	Zn2^xiv—Zn2—Zn2^xvi	105.27 (2)
Zn2—La1—Zn2^iv	163.67 (2)	Zn2ⁱⁱ—Zn2—Zn2^xvi	105.27 (2)
Zn2ⁱⁱⁱ—La1—Zn2^iv	44.832 (17)	Zn2ⁱ—Zn2—Zn2^xvi	57.477 (19)
Zn2ⁱ—La1—Zn2^v	146.29 (2)	Zn2^ix—Zn2—Zn2^xvi	57.484 (14)
Zn2ⁱⁱ—La1—Zn2^v	163.67 (2)	Zn2^xv—Zn2—Zn2^xvi	57.484 (14)
Zn2—La1—Zn2^v	128.82 (2)	Zn2^xii—Zn2—La1	68.752 (6)
Zn2ⁱⁱⁱ—La1—Zn2^v	44.832 (17)	Zn2^x—Zn2—La1	68.752 (6)
Zn2^iv—La1—Zn2^v	44.832 (17)	Zn3—Zn2—La1	117.115 (12)
Zn2ⁱ—La1—Zn2^vi	119.133 (3)	Zn2^xiii—Zn2—La1	173.86 (2)
Zn2ⁱⁱ—La1—Zn2^vi	106.477 (13)	Zn2^xiv—Zn2—La1	122.82 (4)
Zn2—La1—Zn2^vi	151.31 (2)	Zn2ⁱⁱ—Zn2—La1	67.584 (9)
Zn2ⁱⁱⁱ—La1—Zn2^vi	44.84 (2)	Zn2ⁱ—Zn2—La1	67.584 (9)
Zn2^iv—La1—Zn2^vi	42.496 (13)	Zn2^ix—Zn2—La1	67.580 (12)
Zn2^v—La1—Zn2^vi	78.388 (9)	Zn2^xv—Zn2—La1	122.80 (3)
Zn2ⁱ—La1—Zn2^vii	151.31 (2)	Zn2^xvi—Zn2—La1	116.657 (11)
Zn2ⁱⁱ—La1—Zn2^vii	119.133 (3)	Zn2^xii—Zn2—La1^xvii	68.752 (6)
Zn2—La1—Zn2^vii	106.477 (13)	Zn2^x—Zn2—La1^xvii	68.752 (6)
Zn2ⁱⁱⁱ—La1—Zn2^vii	42.496 (13)	Zn3—Zn2—La1^xvii	117.115 (12)
Zn2^iv—La1—Zn2^vii	78.388 (9)	Zn2^xiii—Zn2—La1^xvii	67.584 (9)
Zn2^v—La1—Zn2^vii	44.84 (2)	Zn2^xiv—Zn2—La1^xvii	67.584 (9)
Zn2^vi—La1—Zn2^vii	86.486 (17)	Zn2ⁱⁱ—Zn2—La1^xvii	122.82 (4)
Zn2ⁱ—La1—Zn2^viii	106.477 (13)	Zn2ⁱ—Zn2—La1^xvii	173.86 (2)
Zn2ⁱⁱ—La1—Zn2^viii	151.31 (2)	Zn2^ix—Zn2—La1^xvii	122.80 (3)
Zn2—La1—Zn2^viii	119.133 (3)	Zn2^xv—Zn2—La1^xvii	67.580 (12)
Zn2ⁱⁱⁱ—La1—Zn2^viii	78.388 (9)	Zn2^xvi—Zn2—La1^xvii	116.657 (11)
Zn2^iv—La1—Zn2^viii	44.84 (2)	La1—Zn2—La1^xvii	118.34 (2)
Zn2^v—La1—Zn2^viii	42.496 (13)	Zn2^xviii—Zn3—Zn2^xix	62.436 (7)
Zn2^vi—La1—Zn2^viii	86.486 (17)	Zn2^xviii—Zn3—Zn2^xx	62.436 (7)
Zn2^vii—La1—Zn2^viii	86.486 (17)	Zn2^xix—Zn3—Zn2^xx	62.436 (7)
Zn2ⁱ—La1—Zn2^ix	42.496 (13)	Zn2^xviii—Zn3—Zn2	117.564 (7)
Zn2ⁱⁱ—La1—Zn2^ix	78.388 (9)	Zn2^xix—Zn3—Zn2	117.564 (7)
Zn2—La1—Zn2^ix	44.84 (2)	Zn2^xx—Zn3—Zn2	180.00 (3)
Zn2ⁱⁱⁱ—La1—Zn2^ix	151.31 (2)	Zn2^xviii—Zn3—Zn2ⁱ	180.00 (3)
Zn2^iv—La1—Zn2^ix	119.133 (3)	Zn2^xix—Zn3—Zn2ⁱ	117.564 (7)
Zn2^v—La1—Zn2^ix	106.477 (13)	Zn2^xx—Zn3—Zn2ⁱ	117.564 (7)
Zn2^vi—La1—Zn2^ix	146.29 (2)	Zn2—Zn3—Zn2ⁱ	62.436 (7)
Zn2^vii—La1—Zn2^ix	121.00 (2)	Zn2^xviii—Zn3—Zn2ⁱⁱ	117.564 (7)
Zn2^viii—La1—Zn2^ix	77.04 (2)	Zn2^xix—Zn3—Zn2ⁱⁱ	180.00 (3)
Zn2ⁱ—La1—Zn2^x	78.388 (9)	Zn2^xx—Zn3—Zn2ⁱⁱ	117.564 (7)
Zn2ⁱⁱ—La1—Zn2^x	44.84 (2)	Zn2—Zn3—Zn2ⁱⁱ	62.436 (7)
Zn2—La1—Zn2^x	42.496 (13)	Zn2ⁱ—Zn3—Zn2ⁱⁱ	62.436 (7)
Zn2ⁱⁱⁱ—La1—Zn2^x	106.477 (13)	Zn2^xviii—Zn3—Zn2^xiii	67.74 (3)
Zn2^iv—La1—Zn2^x	151.31 (2)	Zn2^xix—Zn3—Zn2^xiii	62.436 (7)
Zn2^v—La1—Zn2^x	119.133 (3)	Zn2^xx—Zn3—Zn2^xiii	117.564 (7)
Zn2^vi—La1—Zn2^x	121.00 (2)	Zn2—Zn3—Zn2^xiii	62.436 (7)
Zn2^vii—La1—Zn2^x	77.04 (2)	Zn2ⁱ—Zn3—Zn2^xiii	112.26 (3)
Zn2^viii—La1—Zn2^x	146.29 (2)	Zn2ⁱⁱ—Zn3—Zn2^xiii	117.564 (7)
Zn2^ix—La1—Zn2^x	86.486 (17)	Zn2^xviii—Zn3—Zn2^xxi	117.564 (7)
Zn2ⁱ—La1—Zn2^xi	44.84 (2)	Zn2^xix—Zn3—Zn2^xxi	67.74 (3)
Zn2ⁱⁱ—La1—Zn2^xi	42.496 (13)	Zn2^xx—Zn3—Zn2^xxi	62.436 (7)
Zn2—La1—Zn2^xi	78.388 (9)	Zn2—Zn3—Zn2^xxi	117.564 (7)
Zn2ⁱⁱⁱ—La1—Zn2^xi	119.133 (3)	Zn2ⁱ—Zn3—Zn2^xxi	62.436 (7)
Zn2^iv—La1—Zn2^xi	106.477 (13)	Zn2ⁱⁱ—Zn3—Zn2^xxi	112.26 (3)
Zn2^v—La1—Zn2^xi	151.31 (2)	Zn2^xiii—Zn3—Zn2^xxi	117.564 (7)
Zn2^vi—La1—Zn2^xi	77.04 (2)	Zn2^xviii—Zn3—Zn2^xxii	62.436 (7)
Zn2^vii—La1—Zn2^xi	146.29 (2)	Zn2^xix—Zn3—Zn2^xxii	117.564 (7)
Zn2^viii—La1—Zn2^xi	121.00 (2)	Zn2^xx—Zn3—Zn2^xxii	67.74 (3)
Zn2^ix—La1—Zn2^xi	86.486 (17)	Zn2—Zn3—Zn2^xxii	112.26 (3)
Zn2^x—La1—Zn2^xi	86.486 (17)	Zn2ⁱ—Zn3—Zn2^xxii	117.564 (7)
Zn2^xii—Zn2—Zn2^x	90.0	Zn2ⁱⁱ—Zn3—Zn2^xxii	62.436 (7)
Zn2^xii—Zn2—Zn3	162.22 (4)	Zn2^xiii—Zn3—Zn2^xxii	117.564 (7)
Zn2^x—Zn2—Zn3	107.78 (4)	Zn2^xxi—Zn3—Zn2^xxii	117.564 (7)
Zn2^xii—Zn2—Zn2^xiii	113.70 (3)	Zn2^xviii—Zn3—Zn2^xxiii	112.26 (3)
Zn2^x—Zn2—Zn2^xiii	116.33 (3)	Zn2^xix—Zn3—Zn2^xxiii	117.564 (7)
Zn3—Zn2—Zn2^xiii	58.782 (3)	Zn2^xx—Zn3—Zn2^xxiii	62.436 (7)
Zn2^xii—Zn2—Zn2^xiv	134.159 (17)	Zn2—Zn3—Zn2^xxiii	117.564 (7)
Zn2^x—Zn2—Zn2^xiv	61.64 (4)	Zn2ⁱ—Zn3—Zn2^xxiii	67.74 (3)
Zn3—Zn2—Zn2^xiv	58.782 (3)	Zn2ⁱⁱ—Zn3—Zn2^xxiii	62.436 (7)
Zn2^xiii—Zn2—Zn2^xiv	60.0	Zn2^xiii—Zn3—Zn2^xxiii	180.0
Zn2^xii—Zn2—Zn2ⁱⁱ	134.159 (17)	Zn2^xxi—Zn3—Zn2^xxiii	62.436 (7)
Zn2^x—Zn2—Zn2ⁱⁱ	61.64 (4)	Zn2^xxii—Zn3—Zn2^xxiii	62.436 (7)
Zn3—Zn2—Zn2ⁱⁱ	58.782 (3)	Zn2^xviii—Zn3—Zn2^xvi	117.564 (7)
Zn2^xiii—Zn2—Zn2ⁱⁱ	111.18 (2)	Zn2^xix—Zn3—Zn2^xvi	62.436 (7)
Zn2^xiv—Zn2—Zn2ⁱⁱ	65.05 (4)	Zn2^xx—Zn3—Zn2^xvi	112.26 (3)
Zn2^xii—Zn2—Zn2ⁱ	113.70 (3)	Zn2—Zn3—Zn2^xvi	67.74 (3)
Zn2^x—Zn2—Zn2ⁱ	116.33 (3)	Zn2ⁱ—Zn3—Zn2^xvi	62.436 (7)
Zn3—Zn2—Zn2ⁱ	58.782 (3)	Zn2ⁱⁱ—Zn3—Zn2^xvi	117.564 (7)
Zn2^xiii—Zn2—Zn2ⁱ	106.450 (14)	Zn2^xiii—Zn3—Zn2^xvi	62.436 (7)
Zn2^xiv—Zn2—Zn2ⁱ	111.18 (2)	Zn2^xxi—Zn3—Zn2^xvi	62.436 (7)
Zn2ⁱⁱ—Zn2—Zn2ⁱ	60.0	Zn2^xxii—Zn3—Zn2^xvi	180.0
Zn2^xii—Zn2—Zn2^ix	61.62 (4)	Zn2^xxiii—Zn3—Zn2^xvi	117.564 (7)
Zn2^x—Zn2—Zn2^ix	134.15 (2)	Zn2^xviii—Zn3—Zn2^xiv	62.436 (7)
Zn3—Zn2—Zn2^ix	103.88 (3)	Zn2^xix—Zn3—Zn2^xiv	112.26 (3)
Zn2^xiii—Zn2—Zn2^ix	108.22 (3)	Zn2^xx—Zn3—Zn2^xiv	117.564 (7)
Zn2^xiv—Zn2—Zn2^ix	161.98 (3)	Zn2—Zn3—Zn2^xiv	62.436 (7)
Zn2ⁱⁱ—Zn2—Zn2^ix	111.90 (3)	Zn2ⁱ—Zn3—Zn2^xiv	117.564 (7)
Zn2ⁱ—Zn2—Zn2^ix	56.74 (3)	Zn2ⁱⁱ—Zn3—Zn2^xiv	67.74 (3)
Zn2^xii—Zn2—Zn2^xv	61.62 (4)	Zn2^xiii—Zn3—Zn2^xiv	62.436 (7)
Zn2^x—Zn2—Zn2^xv	134.15 (2)	Zn2^xxi—Zn3—Zn2^xiv	180.00 (3)
Zn3—Zn2—Zn2^xv	103.88 (3)	Zn2^xxii—Zn3—Zn2^xiv	62.436 (7)
Zn2^xiii—Zn2—Zn2^xv	56.74 (3)	Zn2^xxiii—Zn3—Zn2^xiv	117.564 (7)
Zn2^xiv—Zn2—Zn2^xv	111.90 (3)	Zn2^xvi—Zn3—Zn2^xiv	117.564 (7)

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

Experimental details

Crystal data
Chemical formula	LaZn_12.37
M_r	947.00
Crystal system, space group	Cubic, Fm3c
Temperature (K)	293
a (Å)	12.0940 (9)
V (Å³)	1768.9 (2)
Z	8
Radiation type	Mo Kα
µ (mm⁻¹)	37.49
Crystal size (mm)	0.05 × 0.03 × 0.01

Data collection
Diffractometer	Agilent Gemini Ultra diffractometer with Eos CCD detector
Absorption correction	Multi-scan CrysAlis PRO (Agilent, 2011)
T_min, T_max	0.368, 1.0
No. of measured, independent and observed [I > 2σ(I)] reflections	1543, 110, 108
R_int	0.122
(sin θ/λ)_max (Å⁻¹)	0.667

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.024, 0.052, 1.22
No. of reflections	110
No. of parameters	12
Δρ_max, Δρ_min (e Å⁻³)	0.81, −1.08

Computer programs: CrysAlis PRO (Agilent, 2011), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 2006)and VESTA (Momma & Izumi, 2008), publCIF (Westrip, 2010).

Footnotes

‡also at Institute of Chemistry and Environmental Protection, Jan Dlugosz University, Armii Krajowej 13/15 Ave, 42-200 Czestochowa, Poland.

Acknowledgements

The single crystal investigations were supported by Agilent Technologies.

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