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Crystal structures of low- and high-temperature modifications of the binary phase Li2Zn3 were determined by single-crystal X-ray diffraction techniques. The low-temperature modification is a disordered variant of Li5Sn2, space group R\bar 3m (No. 166). The high-temperature modification crystallizes as an anti-type to Li5Ga4, space group P\bar 3m1 (No. 164). Two polymorphs can be described as derivative structures to binary Li5Ga4, Li5Sn2, Li13Sn5, Li8Pb3, CeCd2 and CdI2 phases which belong to class 2 with the parent W-type in Krypyakevich's classification. All atoms in both polymorphs are coordinated by rhombic dodecahedra (coordination number CN = 14) like atoms in related structures. The Li2Zn2.76 (for the low-temperature phase) and Li2Zn2.82 (for the high-temperature phase) compositions were obtained after structure refinements. According to electronic structure calculations using the tight-binding-linear muffin-tin orbital-atomic spheres approximations (TB-LMTO-ASA) method, strong covalent Sn-Sn and Ga-Ga interactions were established in Li5Sn2 and Li5Ga4, but no similar Zn-Zn interactions were observed in Li2Zn3.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768111053493/bp5039sup1.cif
Contains datablocks Li2Zn3-LT, Li2Zn3-HT, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768111053493/bp5039Li2Zn3-LTsup2.hkl
Contains datablock Li2Zn3-LT

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768111053493/bp5039Li2Zn3-HTsup3.hkl
Contains datablock Li2Zn3_HT

Computing details top

For both compounds, data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: Diamond (Brandenburg, 1999); software used to prepare material for publication: SHELX97 (Sheldrick, 1997).

(Li2Zn3-LT) top
Crystal data top
Li0.63Zn0.87Dx = 4.576 Mg m3
Mr = 61.46Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3mCell parameters from 922 reflections
Hall symbol: -R 3 2"θ = 3.3–31.5°
a = 4.386 (4) ŵ = 22.96 mm1
c = 18.738 (18) ÅT = 296 K
V = 312.2 (7) Å3Plate, metallic dark grey
Z = 140.06 × 0.05 × 0.02 mm
F(000) = 392.4
Data collection top
Bruker Kappa APEXII CCD area-detector
diffractometer
162 independent reflections
Radiation source: fine-focus sealed tube111 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.059
Detector resolution: 25 pixels mm-1θmax = 31.5°, θmin = 3.3°
φ scansh = 66
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
k = 36
Tmin = 0.246, Tmax = 0.609l = 2719
922 measured reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.028Secondary atom site location: difference Fourier map
wR(F2) = 0.076 w = 1/[σ2(Fo2) + (0.0131P)2 + 0.7592P]
where P = (Fo2 + 2Fc2)/3
S = 1.17(Δ/σ)max = 0.035
162 reflectionsΔρmax = 1.12 e Å3
16 parametersΔρmin = 0.82 e Å3
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
xyzUiso*/UeqOcc. (<1)
Zn10.00000.00000.00000.070 (5)0.116 (16)
Li10.00000.00000.00000.070 (5)0.88
Zn20.00000.00000.14459 (8)0.0238 (7)0.49 (4)
Li20.00000.00000.14459 (8)0.0238 (7)0.51
Zn30.00000.00000.28608 (6)0.0195 (5)0.69 (5)
Li30.00000.00000.28608 (6)0.0195 (5)0.31
Zn40.00000.00000.42926 (5)0.0167 (4)0.80 (6)
Li40.00000.00000.42926 (5)0.0167 (4)0.20
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.084 (6)0.084 (6)0.044 (7)0.042 (3)0.0000.000
Li10.084 (6)0.084 (6)0.044 (7)0.042 (3)0.0000.000
Zn20.0238 (8)0.0238 (8)0.0239 (12)0.0119 (4)0.0000.000
Li20.0238 (8)0.0238 (8)0.0239 (12)0.0119 (4)0.0000.000
Zn30.0194 (5)0.0194 (5)0.0198 (8)0.0097 (3)0.0000.000
Li30.0194 (5)0.0194 (5)0.0198 (8)0.0097 (3)0.0000.000
Zn40.0168 (4)0.0168 (4)0.0163 (6)0.0084 (2)0.0000.000
Li40.0168 (4)0.0168 (4)0.0163 (6)0.0084 (2)0.0000.000
Geometric parameters (Å, º) top
Zn1—Li3i2.683 (2)Zn2—Li2iii2.664 (3)
Zn1—Li3ii2.683 (2)Zn2—Zn2iii2.664 (3)
Zn1—Zn3i2.683 (2)Zn2—Li2v2.664 (3)
Zn1—Zn3ii2.683 (2)Zn2—Zn2v2.664 (3)
Zn1—Li3iii2.683 (2)Zn2—Li4ii2.692 (2)
Zn1—Li3iv2.683 (2)Zn2—Zn4ii2.692 (2)
Zn1—Zn3iii2.683 (2)Zn2—Li4iv2.692 (2)
Zn1—Zn3iv2.683 (2)Zn2—Zn4iv2.692 (2)
Zn1—Li3v2.683 (2)Zn3—Li1vii2.683 (2)
Zn1—Zn3v2.683 (2)Zn3—Zn1vii2.683 (2)
Zn1—Zn3vi2.683 (2)Zn3—Li1viii2.683 (2)
Zn1—Li3vi2.683 (2)Zn3—Zn1viii2.683 (2)
Li1—Li3i2.683 (2)Zn3—Li1ix2.683 (2)
Li1—Li3ii2.683 (2)Zn3—Zn1ix2.683 (2)
Li1—Zn3i2.683 (2)Zn3—Zn42.683 (3)
Li1—Zn3ii2.683 (2)Zn3—Li4x2.692 (2)
Li1—Li3iii2.683 (2)Zn3—Zn4x2.692 (2)
Li1—Li3iv2.683 (2)Zn4—Li4xi2.651 (3)
Li1—Zn3iii2.683 (2)Zn4—Zn4xi2.651 (3)
Li1—Zn3iv2.683 (2)Zn4—Li2vii2.692 (2)
Li1—Li3v2.683 (2)Zn4—Zn2vii2.692 (2)
Li1—Zn3v2.683 (2)Zn4—Li2viii2.692 (2)
Li1—Zn3vi2.683 (2)Zn4—Zn2viii2.692 (2)
Li1—Li3vi2.683 (2)Zn4—Li2ix2.692 (2)
Zn2—Zn32.651 (3)Zn4—Zn2ix2.692 (2)
Zn2—Li2i2.664 (3)Zn4—Li3x2.692 (2)
Zn2—Zn2i2.664 (3)Zn4—Zn3x2.692 (2)
Li3i—Zn1—Li3ii180.00 (4)Zn2i—Zn2—Li2v110.81 (6)
Li3i—Zn1—Zn3i0.00 (4)Li2iii—Zn2—Li2v110.81 (6)
Li3ii—Zn1—Zn3i180.00 (4)Zn2iii—Zn2—Li2v110.81 (6)
Li3i—Zn1—Zn3ii180.00 (4)Zn3—Zn2—Zn2v71.90 (7)
Li3ii—Zn1—Zn3ii0.00 (4)Li2i—Zn2—Zn2v110.81 (6)
Zn3i—Zn1—Zn3ii180.00 (4)Zn2i—Zn2—Zn2v110.81 (6)
Li3i—Zn1—Li3iii109.67 (3)Li2iii—Zn2—Zn2v110.81 (6)
Li3ii—Zn1—Li3iii70.33 (3)Zn2iii—Zn2—Zn2v110.81 (6)
Zn3i—Zn1—Li3iii109.67 (3)Li2v—Zn2—Zn2v0.00 (6)
Zn3ii—Zn1—Li3iii70.33 (3)Zn3—Zn2—Li4ii109.81 (4)
Li3i—Zn1—Li3iv70.33 (3)Li2i—Zn2—Li4ii178.29 (10)
Li3ii—Zn1—Li3iv109.67 (3)Zn2i—Zn2—Li4ii178.29 (10)
Zn3i—Zn1—Li3iv70.33 (3)Li2iii—Zn2—Li4ii70.01 (3)
Zn3ii—Zn1—Li3iv109.67 (3)Zn2iii—Zn2—Li4ii70.01 (3)
Li3iii—Zn1—Li3iv180.00 (4)Li2v—Zn2—Li4ii70.01 (3)
Li3i—Zn1—Zn3iii109.67 (3)Zn2v—Zn2—Li4ii70.01 (3)
Li3ii—Zn1—Zn3iii70.33 (3)Zn3—Zn2—Zn4ii109.81 (4)
Zn3i—Zn1—Zn3iii109.67 (3)Li2i—Zn2—Zn4ii178.29 (10)
Zn3ii—Zn1—Zn3iii70.33 (3)Zn2i—Zn2—Zn4ii178.29 (10)
Li3iii—Zn1—Zn3iii0.00 (4)Li2iii—Zn2—Zn4ii70.01 (3)
Li3iv—Zn1—Zn3iii180.00 (4)Zn2iii—Zn2—Zn4ii70.01 (3)
Li3i—Zn1—Zn3iv70.33 (3)Li2v—Zn2—Zn4ii70.01 (3)
Li3ii—Zn1—Zn3iv109.67 (3)Zn2v—Zn2—Zn4ii70.01 (3)
Zn3i—Zn1—Zn3iv70.33 (3)Li4ii—Zn2—Zn4ii0.00 (4)
Zn3ii—Zn1—Zn3iv109.67 (3)Zn3—Zn2—Li4iv109.81 (4)
Li3iii—Zn1—Zn3iv180.00 (4)Li2i—Zn2—Li4iv70.01 (3)
Li3iv—Zn1—Zn3iv0.00 (4)Zn2i—Zn2—Li4iv70.01 (3)
Zn3iii—Zn1—Zn3iv180.00 (4)Li2iii—Zn2—Li4iv178.29 (10)
Li3i—Zn1—Li3v109.67 (3)Zn2iii—Zn2—Li4iv178.29 (10)
Li3ii—Zn1—Li3v70.33 (3)Li2v—Zn2—Li4iv70.01 (3)
Zn3i—Zn1—Li3v109.67 (3)Zn2v—Zn2—Li4iv70.01 (3)
Zn3ii—Zn1—Li3v70.33 (3)Li4ii—Zn2—Li4iv109.14 (4)
Li3iii—Zn1—Li3v109.67 (3)Zn4ii—Zn2—Li4iv109.14 (4)
Li3iv—Zn1—Li3v70.33 (3)Zn3—Zn2—Zn4iv109.81 (4)
Zn3iii—Zn1—Li3v109.67 (3)Li2i—Zn2—Zn4iv70.01 (3)
Zn3iv—Zn1—Li3v70.33 (3)Zn2i—Zn2—Zn4iv70.01 (3)
Li3i—Zn1—Zn3v109.67 (3)Li2iii—Zn2—Zn4iv178.29 (10)
Li3ii—Zn1—Zn3v70.33 (3)Zn2iii—Zn2—Zn4iv178.29 (10)
Zn3i—Zn1—Zn3v109.67 (3)Li2v—Zn2—Zn4iv70.01 (3)
Zn3ii—Zn1—Zn3v70.33 (3)Zn2v—Zn2—Zn4iv70.01 (3)
Li3iii—Zn1—Zn3v109.67 (3)Li4ii—Zn2—Zn4iv109.14 (4)
Li3iv—Zn1—Zn3v70.33 (3)Zn4ii—Zn2—Zn4iv109.14 (4)
Zn3iii—Zn1—Zn3v109.67 (3)Li4iv—Zn2—Zn4iv0.00 (4)
Zn3iv—Zn1—Zn3v70.33 (3)Zn2—Zn3—Li1vii109.27 (3)
Li3v—Zn1—Zn3v0.00 (4)Zn2—Zn3—Zn1vii109.27 (3)
Li3i—Zn1—Zn3vi70.33 (3)Li1vii—Zn3—Zn1vii0.0
Li3ii—Zn1—Zn3vi109.67 (3)Zn2—Zn3—Li1viii109.27 (3)
Zn3i—Zn1—Zn3vi70.33 (3)Li1vii—Zn3—Li1viii109.67 (3)
Zn3ii—Zn1—Zn3vi109.67 (3)Zn1vii—Zn3—Li1viii109.67 (3)
Li3iii—Zn1—Zn3vi70.33 (3)Zn2—Zn3—Zn1viii109.27 (3)
Li3iv—Zn1—Zn3vi109.67 (3)Li1vii—Zn3—Zn1viii109.67 (3)
Zn3iii—Zn1—Zn3vi70.33 (3)Zn1vii—Zn3—Zn1viii109.67 (3)
Zn3iv—Zn1—Zn3vi109.67 (3)Li1viii—Zn3—Zn1viii0.0
Li3v—Zn1—Zn3vi180.00 (4)Zn2—Zn3—Li1ix109.27 (3)
Zn3v—Zn1—Zn3vi180.00 (4)Li1vii—Zn3—Li1ix109.67 (3)
Li3i—Zn1—Li3vi70.33 (3)Zn1vii—Zn3—Li1ix109.67 (3)
Li3ii—Zn1—Li3vi109.67 (3)Li1viii—Zn3—Li1ix109.67 (3)
Zn3i—Zn1—Li3vi70.33 (3)Zn1viii—Zn3—Li1ix109.67 (3)
Zn3ii—Zn1—Li3vi109.67 (3)Zn2—Zn3—Zn1ix109.27 (3)
Li3iii—Zn1—Li3vi70.33 (3)Li1vii—Zn3—Zn1ix109.67 (3)
Li3iv—Zn1—Li3vi109.67 (3)Zn1vii—Zn3—Zn1ix109.67 (3)
Zn3iii—Zn1—Li3vi70.33 (3)Li1viii—Zn3—Zn1ix109.67 (3)
Zn3iv—Zn1—Li3vi109.67 (3)Zn1viii—Zn3—Zn1ix109.67 (3)
Li3v—Zn1—Li3vi180.00 (4)Li1ix—Zn3—Zn1ix0.0
Zn3v—Zn1—Li3vi180.00 (4)Zn2—Zn3—Zn4180.0
Zn3vi—Zn1—Li3vi0.00 (4)Li1vii—Zn3—Zn470.73 (3)
Li3i—Li1—Li3ii180.00 (4)Zn1vii—Zn3—Zn470.73 (3)
Li3i—Li1—Zn3i0.00 (4)Li1viii—Zn3—Zn470.73 (3)
Li3ii—Li1—Zn3i180.00 (4)Zn1viii—Zn3—Zn470.73 (3)
Li3i—Li1—Zn3ii180.00 (4)Li1ix—Zn3—Zn470.73 (3)
Li3ii—Li1—Zn3ii0.00 (4)Zn1ix—Zn3—Zn470.73 (3)
Zn3i—Li1—Zn3ii180.00 (4)Zn2—Zn3—Li4x70.19 (4)
Li3i—Li1—Li3iii109.67 (3)Li1vii—Zn3—Li4x179.47 (5)
Li3ii—Li1—Li3iii70.33 (3)Zn1vii—Zn3—Li4x179.47 (5)
Zn3i—Li1—Li3iii109.67 (3)Li1viii—Zn3—Li4x70.60 (3)
Zn3ii—Li1—Li3iii70.33 (3)Zn1viii—Zn3—Li4x70.60 (3)
Li3i—Li1—Li3iv70.33 (3)Li1ix—Zn3—Li4x70.60 (3)
Li3ii—Li1—Li3iv109.67 (3)Zn1ix—Zn3—Li4x70.60 (3)
Zn3i—Li1—Li3iv70.33 (3)Zn4—Zn3—Li4x109.81 (4)
Zn3ii—Li1—Li3iv109.67 (3)Zn2—Zn3—Zn4x70.19 (4)
Li3iii—Li1—Li3iv180.00 (4)Li1vii—Zn3—Zn4x179.47 (5)
Li3i—Li1—Zn3iii109.67 (3)Zn1vii—Zn3—Zn4x179.47 (5)
Li3ii—Li1—Zn3iii70.33 (3)Li1viii—Zn3—Zn4x70.60 (3)
Zn3i—Li1—Zn3iii109.67 (3)Zn1viii—Zn3—Zn4x70.60 (3)
Zn3ii—Li1—Zn3iii70.33 (3)Li1ix—Zn3—Zn4x70.60 (3)
Li3iii—Li1—Zn3iii0.00 (4)Zn1ix—Zn3—Zn4x70.60 (3)
Li3iv—Li1—Zn3iii180.00 (4)Zn4—Zn3—Zn4x109.81 (4)
Li3i—Li1—Zn3iv70.33 (3)Li4x—Zn3—Zn4x0.00 (4)
Li3ii—Li1—Zn3iv109.67 (3)Li4xi—Zn4—Zn4xi0.0
Zn3i—Li1—Zn3iv70.33 (3)Li4xi—Zn4—Zn3180.0
Zn3ii—Li1—Zn3iv109.67 (3)Zn4xi—Zn4—Zn3180.0
Li3iii—Li1—Zn3iv180.00 (4)Li4xi—Zn4—Li2vii70.19 (4)
Li3iv—Li1—Zn3iv0.00 (4)Zn4xi—Zn4—Li2vii70.19 (4)
Zn3iii—Li1—Zn3iv180.00 (4)Zn3—Zn4—Li2vii109.81 (4)
Li3i—Li1—Li3v109.67 (3)Li4xi—Zn4—Zn2vii70.19 (4)
Li3ii—Li1—Li3v70.33 (3)Zn4xi—Zn4—Zn2vii70.19 (4)
Zn3i—Li1—Li3v109.67 (3)Zn3—Zn4—Zn2vii109.81 (4)
Zn3ii—Li1—Li3v70.33 (3)Li2vii—Zn4—Zn2vii0.00 (6)
Li3iii—Li1—Li3v109.67 (3)Li4xi—Zn4—Li2viii70.19 (4)
Li3iv—Li1—Li3v70.33 (3)Zn4xi—Zn4—Li2viii70.19 (4)
Zn3iii—Li1—Li3v109.67 (3)Zn3—Zn4—Li2viii109.81 (4)
Zn3iv—Li1—Li3v70.33 (3)Li2vii—Zn4—Li2viii109.14 (4)
Li3i—Li1—Zn3v109.67 (3)Zn2vii—Zn4—Li2viii109.14 (4)
Li3ii—Li1—Zn3v70.33 (3)Li4xi—Zn4—Zn2viii70.19 (4)
Zn3i—Li1—Zn3v109.67 (3)Zn4xi—Zn4—Zn2viii70.19 (4)
Zn3ii—Li1—Zn3v70.33 (3)Zn3—Zn4—Zn2viii109.81 (4)
Li3iii—Li1—Zn3v109.67 (3)Li2vii—Zn4—Zn2viii109.14 (4)
Li3iv—Li1—Zn3v70.33 (3)Zn2vii—Zn4—Zn2viii109.14 (4)
Zn3iii—Li1—Zn3v109.67 (3)Li2viii—Zn4—Zn2viii0.0
Zn3iv—Li1—Zn3v70.33 (3)Li4xi—Zn4—Li2ix70.19 (4)
Li3v—Li1—Zn3v0.00 (4)Zn4xi—Zn4—Li2ix70.19 (4)
Li3i—Li1—Zn3vi70.33 (3)Zn3—Zn4—Li2ix109.81 (4)
Li3ii—Li1—Zn3vi109.67 (3)Li2vii—Zn4—Li2ix109.13 (4)
Zn3i—Li1—Zn3vi70.33 (3)Zn2vii—Zn4—Li2ix109.13 (4)
Zn3ii—Li1—Zn3vi109.67 (3)Li2viii—Zn4—Li2ix109.13 (4)
Li3iii—Li1—Zn3vi70.33 (3)Zn2viii—Zn4—Li2ix109.13 (4)
Li3iv—Li1—Zn3vi109.67 (3)Li4xi—Zn4—Zn2ix70.19 (4)
Zn3iii—Li1—Zn3vi70.33 (3)Zn4xi—Zn4—Zn2ix70.19 (4)
Zn3iv—Li1—Zn3vi109.67 (3)Zn3—Zn4—Zn2ix109.81 (4)
Li3v—Li1—Zn3vi180.00 (4)Li2vii—Zn4—Zn2ix109.13 (4)
Zn3v—Li1—Zn3vi180.00 (4)Zn2vii—Zn4—Zn2ix109.13 (4)
Li3i—Li1—Li3vi70.33 (3)Li2viii—Zn4—Zn2ix109.13 (4)
Li3ii—Li1—Li3vi109.67 (3)Zn2viii—Zn4—Zn2ix109.13 (4)
Zn3i—Li1—Li3vi70.33 (3)Li2ix—Zn4—Zn2ix0.00 (6)
Zn3ii—Li1—Li3vi109.67 (3)Li4xi—Zn4—Li3x109.81 (4)
Li3iii—Li1—Li3vi70.33 (3)Zn4xi—Zn4—Li3x109.81 (4)
Li3iv—Li1—Li3vi109.67 (3)Zn3—Zn4—Li3x70.19 (4)
Zn3iii—Li1—Li3vi70.33 (3)Li2vii—Zn4—Li3x180.00 (5)
Zn3iv—Li1—Li3vi109.67 (3)Zn2vii—Zn4—Li3x180.00 (5)
Li3v—Li1—Li3vi180.00 (4)Li2viii—Zn4—Li3x70.87 (3)
Zn3v—Li1—Li3vi180.00 (4)Zn2viii—Zn4—Li3x70.87 (3)
Zn3vi—Li1—Li3vi0.00 (4)Li2ix—Zn4—Li3x70.87 (3)
Zn3—Zn2—Li2i71.90 (7)Zn2ix—Zn4—Li3x70.87 (3)
Zn3—Zn2—Zn2i71.90 (7)Li4xi—Zn4—Zn3x109.81 (4)
Li2i—Zn2—Zn2i0.00 (6)Zn4xi—Zn4—Zn3x109.81 (4)
Zn3—Zn2—Li2iii71.90 (7)Zn3—Zn4—Zn3x70.19 (4)
Li2i—Zn2—Li2iii110.81 (6)Li2vii—Zn4—Zn3x180.00 (5)
Zn2i—Zn2—Li2iii110.81 (6)Zn2vii—Zn4—Zn3x180.00 (5)
Zn3—Zn2—Zn2iii71.90 (7)Li2viii—Zn4—Zn3x70.87 (3)
Li2i—Zn2—Zn2iii110.81 (6)Zn2viii—Zn4—Zn3x70.87 (3)
Zn2i—Zn2—Zn2iii110.81 (6)Li2ix—Zn4—Zn3x70.87 (3)
Li2iii—Zn2—Zn2iii0.00 (6)Zn2ix—Zn4—Zn3x70.87 (3)
Zn3—Zn2—Li2v71.90 (7)Li3x—Zn4—Zn3x0.0
Li2i—Zn2—Li2v110.81 (6)
Symmetry codes: (i) x+2/3, y+1/3, z+1/3; (ii) x2/3, y1/3, z1/3; (iii) x1/3, y2/3, z+1/3; (iv) x+1/3, y+2/3, z1/3; (v) x1/3, y+1/3, z+1/3; (vi) x+1/3, y1/3, z1/3; (vii) x+2/3, y+1/3, z+1/3; (viii) x1/3, y2/3, z+1/3; (ix) x1/3, y+1/3, z+1/3; (x) x2/3, y1/3, z+2/3; (xi) x, y, z+1.
(Li2Zn3-HT) top
Crystal data top
Li0.62Zn0.87Dx = 4.694 Mg m3
Mr = 61.87Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1Cell parameters from 1795 reflections
Hall symbol: -P 3 2"θ = 2.6–29.1°
a = 4.3528 (14) ŵ = 23.57 mm1
c = 8.003 (3) ÅT = 296 K
V = 131.31 (8) Å3Plate, metallic dark grey
Z = 60.07 × 0.06 × 0.02 mm
F(000) = 170.1
Data collection top
Bruker Kappa APEXII CCD area-detector
diffractometer
159 independent reflections
Radiation source: fine-focus sealed tube118 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.156
Detector resolution: 25 pixels mm-1θmax = 29.1°, θmin = 2.6°
φ scansh = 55
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
k = 55
Tmin = 0.211, Tmax = 0.623l = 1010
1795 measured reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.058Secondary atom site location: difference Fourier map
wR(F2) = 0.142 w = 1/[σ2(Fo2) + (0.0669P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.27(Δ/σ)max < 0.001
159 reflectionsΔρmax = 1.86 e Å3
19 parametersΔρmin = 1.08 e Å3
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
xyzUiso*/UeqOcc. (<1)
Zn10.00000.00000.00000.0148 (9)
Zn20.33330.66670.45073 (18)0.0179 (9)
Zn30.33330.66670.1153 (4)0.018 (2)0.364 (11)
Li30.33330.66670.1153 (4)0.018 (2)0.64
Zn40.00000.00000.3314 (5)0.025 (2)0.405 (14)
Li40.00000.00000.3314 (5)0.025 (2)0.60
Zn50.33330.66670.7853 (5)0.026 (2)0.371 (14)
Li50.33330.66670.7853 (5)0.026 (2)0.63
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0145 (11)0.0145 (11)0.0156 (12)0.0072 (6)0.0000.000
Zn20.0182 (11)0.0182 (11)0.0174 (11)0.0091 (5)0.0000.000
Zn30.018 (3)0.018 (3)0.019 (3)0.0088 (13)0.0000.000
Li30.018 (3)0.018 (3)0.019 (3)0.0088 (13)0.0000.000
Zn40.022 (3)0.022 (3)0.030 (3)0.0112 (15)0.0000.000
Li40.022 (3)0.022 (3)0.030 (3)0.0112 (15)0.0000.000
Zn50.027 (3)0.027 (3)0.024 (3)0.0136 (15)0.0000.000
Li50.027 (3)0.027 (3)0.024 (3)0.0136 (15)0.0000.000
Geometric parameters (Å, º) top
Zn1—Zn42.652 (4)Zn3—Li5ix2.641 (5)
Zn1—Li4i2.652 (4)Zn3—Zn5ix2.641 (5)
Zn1—Zn4i2.652 (4)Zn3—Zn1vii2.6771 (14)
Zn1—Li3ii2.6771 (15)Zn3—Zn1viii2.6771 (14)
Zn1—Zn3ii2.6771 (15)Zn4—Li5v2.681 (2)
Zn1—Li3iii2.6771 (14)Zn4—Zn5v2.681 (2)
Zn1—Zn3iii2.6771 (14)Zn4—Li5x2.681 (2)
Zn1—Zn32.6771 (15)Zn4—Zn5x2.681 (2)
Zn1—Zn3i2.6771 (15)Zn4—Li5vi2.681 (2)
Zn1—Li3i2.6771 (15)Zn4—Zn5vi2.681 (2)
Zn2—Zn2iv2.6339 (12)Zn4—Zn2ii2.6883 (16)
Zn2—Zn2v2.6339 (12)Zn4—Zn2xi2.6883 (16)
Zn2—Zn2vi2.6339 (12)Zn4—Li4x2.698 (7)
Zn2—Zn52.677 (4)Zn4—Zn4x2.698 (7)
Zn2—Zn32.684 (4)Zn5—Li3iv2.6361 (18)
Zn2—Li4vii2.6883 (16)Zn5—Zn3iv2.6361 (18)
Zn2—Zn4vii2.6883 (16)Zn5—Li3v2.6361 (18)
Zn2—Zn42.6883 (16)Zn5—Zn3v2.6361 (18)
Zn2—Li4viii2.6883 (16)Zn5—Li3vi2.6361 (17)
Zn3—Li5iv2.6361 (17)Zn5—Zn3vi2.6361 (17)
Zn3—Zn5iv2.6361 (17)Zn5—Li3xii2.641 (5)
Zn3—Li5v2.6361 (17)Zn5—Zn3xii2.641 (5)
Zn3—Zn5v2.6361 (17)Zn5—Li4v2.681 (2)
Zn3—Li5vi2.6361 (17)Zn5—Zn4v2.681 (2)
Zn3—Zn5vi2.6361 (17)Zn5—Li4x2.681 (2)
Zn4—Zn1—Li4i180.0Li5vi—Zn3—Zn272.43 (11)
Zn4—Zn1—Zn4i180.0Zn5vi—Zn3—Zn272.43 (11)
Li4i—Zn1—Zn4i0.0Li5ix—Zn3—Zn2180.0
Zn4—Zn1—Li3ii69.84 (7)Zn5ix—Zn3—Zn2180.0
Li4i—Zn1—Li3ii110.16 (7)Zn1vii—Zn3—Zn2110.16 (7)
Zn4i—Zn1—Li3ii110.16 (7)Zn1—Zn3—Zn2110.16 (7)
Zn4—Zn1—Zn3ii69.84 (7)Zn1viii—Zn3—Zn2110.16 (7)
Li4i—Zn1—Zn3ii110.16 (7)Zn1—Zn4—Li5v69.61 (11)
Zn4i—Zn1—Zn3ii110.16 (7)Zn1—Zn4—Zn5v69.61 (11)
Li3ii—Zn1—Zn3ii0.00 (14)Li5v—Zn4—Zn5v0.00 (16)
Zn4—Zn1—Li3iii110.16 (7)Zn1—Zn4—Li5x69.61 (11)
Li4i—Zn1—Li3iii69.84 (7)Li5v—Zn4—Li5x108.54 (11)
Zn4i—Zn1—Li3iii69.84 (7)Zn5v—Zn4—Li5x108.54 (11)
Li3ii—Zn1—Li3iii180.0Zn1—Zn4—Zn5x69.61 (11)
Zn3ii—Zn1—Li3iii180.0Li5v—Zn4—Zn5x108.54 (11)
Zn4—Zn1—Zn3iii110.16 (7)Zn5v—Zn4—Zn5x108.54 (11)
Li4i—Zn1—Zn3iii69.84 (7)Li5x—Zn4—Zn5x0.0
Zn4i—Zn1—Zn3iii69.84 (7)Zn1—Zn4—Li5vi69.61 (11)
Li3ii—Zn1—Zn3iii180.0Li5v—Zn4—Li5vi108.54 (11)
Zn3ii—Zn1—Zn3iii180.0Zn5v—Zn4—Li5vi108.54 (11)
Li3iii—Zn1—Zn3iii0.00 (14)Li5x—Zn4—Li5vi108.54 (11)
Zn4—Zn1—Zn369.84 (7)Zn5x—Zn4—Li5vi108.54 (11)
Li4i—Zn1—Zn3110.16 (7)Zn1—Zn4—Zn5vi69.61 (11)
Zn4i—Zn1—Zn3110.16 (7)Li5v—Zn4—Zn5vi108.54 (11)
Li3ii—Zn1—Zn3108.77 (7)Zn5v—Zn4—Zn5vi108.54 (11)
Zn3ii—Zn1—Zn3108.77 (7)Li5x—Zn4—Zn5vi108.54 (11)
Li3iii—Zn1—Zn371.23 (7)Zn5x—Zn4—Zn5vi108.54 (11)
Zn3iii—Zn1—Zn371.23 (7)Li5vi—Zn4—Zn5vi0.00 (16)
Zn4—Zn1—Zn3i110.16 (7)Zn1—Zn4—Zn2ii110.80 (8)
Li4i—Zn1—Zn3i69.84 (7)Li5v—Zn4—Zn2ii179.59 (17)
Zn4i—Zn1—Zn3i69.84 (7)Zn5v—Zn4—Zn2ii179.59 (17)
Li3ii—Zn1—Zn3i71.23 (7)Li5x—Zn4—Zn2ii71.67 (5)
Zn3ii—Zn1—Zn3i71.23 (7)Zn5x—Zn4—Zn2ii71.67 (5)
Li3iii—Zn1—Zn3i108.77 (7)Li5vi—Zn4—Zn2ii71.67 (5)
Zn3iii—Zn1—Zn3i108.77 (7)Zn5vi—Zn4—Zn2ii71.67 (5)
Zn3—Zn1—Zn3i180.0Zn1—Zn4—Zn2110.80 (8)
Zn4—Zn1—Li3i110.16 (7)Li5v—Zn4—Zn271.67 (5)
Li4i—Zn1—Li3i69.84 (7)Zn5v—Zn4—Zn271.67 (5)
Zn4i—Zn1—Li3i69.84 (7)Li5x—Zn4—Zn2179.59 (17)
Li3ii—Zn1—Li3i71.23 (7)Zn5x—Zn4—Zn2179.59 (17)
Zn3ii—Zn1—Li3i71.23 (7)Li5vi—Zn4—Zn271.67 (5)
Li3iii—Zn1—Li3i108.77 (7)Zn5vi—Zn4—Zn271.67 (5)
Zn3iii—Zn1—Li3i108.77 (7)Zn2ii—Zn4—Zn2108.11 (8)
Zn3—Zn1—Li3i180.0Zn1—Zn4—Zn2xi110.80 (8)
Zn3i—Zn1—Li3i0.00 (14)Li5v—Zn4—Zn2xi71.67 (5)
Zn2iv—Zn2—Zn2v111.44 (5)Zn5v—Zn4—Zn2xi71.67 (5)
Zn2iv—Zn2—Zn2vi111.44 (5)Li5x—Zn4—Zn2xi71.67 (5)
Zn2v—Zn2—Zn2vi111.44 (5)Zn5x—Zn4—Zn2xi71.67 (5)
Zn2iv—Zn2—Zn572.58 (6)Li5vi—Zn4—Zn2xi179.59 (17)
Zn2v—Zn2—Zn572.58 (6)Zn5vi—Zn4—Zn2xi179.59 (17)
Zn2vi—Zn2—Zn572.58 (6)Zn2ii—Zn4—Zn2xi108.11 (8)
Zn2iv—Zn2—Zn3107.42 (6)Zn2—Zn4—Zn2xi108.11 (8)
Zn2v—Zn2—Zn3107.42 (6)Zn1—Zn4—Li4x180.0
Zn2vi—Zn2—Zn3107.42 (6)Li5v—Zn4—Li4x110.39 (11)
Zn5—Zn2—Zn3180.000 (1)Zn5v—Zn4—Li4x110.39 (11)
Zn2iv—Zn2—Li4vii70.14 (4)Li5x—Zn4—Li4x110.39 (11)
Zn2v—Zn2—Li4vii70.14 (4)Zn5x—Zn4—Li4x110.39 (11)
Zn2vi—Zn2—Li4vii176.62 (11)Li5vi—Zn4—Li4x110.39 (11)
Zn5—Zn2—Li4vii110.80 (8)Zn5vi—Zn4—Li4x110.39 (11)
Zn3—Zn2—Li4vii69.20 (8)Zn2ii—Zn4—Li4x69.20 (8)
Zn2iv—Zn2—Zn4vii70.14 (4)Zn2—Zn4—Li4x69.20 (8)
Zn2v—Zn2—Zn4vii70.14 (4)Zn2xi—Zn4—Li4x69.20 (8)
Zn2vi—Zn2—Zn4vii176.62 (11)Zn1—Zn4—Zn4x180.0
Zn5—Zn2—Zn4vii110.80 (8)Li5v—Zn4—Zn4x110.39 (11)
Zn3—Zn2—Zn4vii69.20 (8)Zn5v—Zn4—Zn4x110.39 (11)
Li4vii—Zn2—Zn4vii0.0Li5x—Zn4—Zn4x110.39 (11)
Zn2iv—Zn2—Zn4176.62 (11)Zn5x—Zn4—Zn4x110.39 (11)
Zn2v—Zn2—Zn470.14 (4)Li5vi—Zn4—Zn4x110.39 (11)
Zn2vi—Zn2—Zn470.14 (4)Zn5vi—Zn4—Zn4x110.39 (11)
Zn5—Zn2—Zn4110.80 (8)Zn2ii—Zn4—Zn4x69.20 (8)
Zn3—Zn2—Zn469.20 (8)Zn2—Zn4—Zn4x69.20 (8)
Li4vii—Zn2—Zn4108.11 (8)Zn2xi—Zn4—Zn4x69.20 (8)
Zn4vii—Zn2—Zn4108.11 (8)Li4x—Zn4—Zn4x0.0
Zn2iv—Zn2—Li4viii70.14 (4)Li3iv—Zn5—Zn3iv0.00 (15)
Zn2v—Zn2—Li4viii176.62 (11)Li3iv—Zn5—Li3v111.30 (10)
Zn2vi—Zn2—Li4viii70.14 (4)Zn3iv—Zn5—Li3v111.30 (10)
Zn5—Zn2—Li4viii110.80 (8)Li3iv—Zn5—Zn3v111.30 (10)
Zn3—Zn2—Li4viii69.20 (8)Zn3iv—Zn5—Zn3v111.30 (10)
Li4vii—Zn2—Li4viii108.11 (8)Li3v—Zn5—Zn3v0.0
Zn4vii—Zn2—Li4viii108.11 (8)Li3iv—Zn5—Li3vi111.30 (10)
Zn4—Zn2—Li4viii108.11 (8)Zn3iv—Zn5—Li3vi111.30 (10)
Li5iv—Zn3—Zn5iv0.00 (16)Li3v—Zn5—Li3vi111.30 (10)
Li5iv—Zn3—Li5v111.30 (10)Zn3v—Zn5—Li3vi111.30 (10)
Zn5iv—Zn3—Li5v111.30 (10)Li3iv—Zn5—Zn3vi111.30 (10)
Li5iv—Zn3—Zn5v111.30 (10)Zn3iv—Zn5—Zn3vi111.30 (10)
Zn5iv—Zn3—Zn5v111.30 (10)Li3v—Zn5—Zn3vi111.30 (10)
Li5v—Zn3—Zn5v0.0Zn3v—Zn5—Zn3vi111.30 (10)
Li5iv—Zn3—Li5vi111.30 (10)Li3vi—Zn5—Zn3vi0.00 (15)
Zn5iv—Zn3—Li5vi111.30 (10)Li3iv—Zn5—Li3xii72.43 (11)
Li5v—Zn3—Li5vi111.30 (10)Zn3iv—Zn5—Li3xii72.43 (11)
Zn5v—Zn3—Li5vi111.30 (10)Li3v—Zn5—Li3xii72.43 (11)
Li5iv—Zn3—Zn5vi111.30 (10)Zn3v—Zn5—Li3xii72.43 (11)
Zn5iv—Zn3—Zn5vi111.30 (10)Li3vi—Zn5—Li3xii72.43 (11)
Li5v—Zn3—Zn5vi111.30 (10)Zn3vi—Zn5—Li3xii72.43 (11)
Zn5v—Zn3—Zn5vi111.30 (10)Li3iv—Zn5—Zn3xii72.43 (11)
Li5vi—Zn3—Zn5vi0.00 (16)Zn3iv—Zn5—Zn3xii72.43 (11)
Li5iv—Zn3—Li5ix107.57 (11)Li3v—Zn5—Zn3xii72.43 (11)
Zn5iv—Zn3—Li5ix107.57 (11)Zn3v—Zn5—Zn3xii72.43 (11)
Li5v—Zn3—Li5ix107.57 (11)Li3vi—Zn5—Zn3xii72.43 (11)
Zn5v—Zn3—Li5ix107.57 (11)Zn3vi—Zn5—Zn3xii72.43 (11)
Li5vi—Zn3—Li5ix107.57 (11)Li3xii—Zn5—Zn3xii0.000 (1)
Zn5vi—Zn3—Li5ix107.57 (11)Li3iv—Zn5—Zn2107.57 (11)
Li5iv—Zn3—Zn5ix107.57 (11)Zn3iv—Zn5—Zn2107.57 (11)
Zn5iv—Zn3—Zn5ix107.57 (11)Li3v—Zn5—Zn2107.57 (11)
Li5v—Zn3—Zn5ix107.57 (11)Zn3v—Zn5—Zn2107.57 (11)
Zn5v—Zn3—Zn5ix107.57 (11)Li3vi—Zn5—Zn2107.57 (11)
Li5vi—Zn3—Zn5ix107.57 (11)Zn3vi—Zn5—Zn2107.57 (11)
Zn5vi—Zn3—Zn5ix107.57 (11)Li3xii—Zn5—Zn2180.000 (1)
Li5ix—Zn3—Zn5ix0.0Zn3xii—Zn5—Zn2180.000 (1)
Li5iv—Zn3—Zn1vii69.92 (4)Li3iv—Zn5—Li4v70.02 (6)
Zn5iv—Zn3—Zn1vii69.92 (4)Zn3iv—Zn5—Li4v70.02 (6)
Li5v—Zn3—Zn1vii69.92 (4)Li3v—Zn5—Li4v70.02 (6)
Zn5v—Zn3—Zn1vii69.92 (4)Zn3v—Zn5—Li4v70.02 (6)
Li5vi—Zn3—Zn1vii177.41 (16)Li3vi—Zn5—Li4v177.19 (18)
Zn5vi—Zn3—Zn1vii177.41 (16)Zn3vi—Zn5—Li4v177.19 (18)
Li5ix—Zn3—Zn1vii69.84 (7)Li3xii—Zn5—Li4v110.39 (11)
Zn5ix—Zn3—Zn1vii69.84 (7)Zn3xii—Zn5—Li4v110.39 (11)
Li5iv—Zn3—Zn1177.41 (16)Zn2—Zn5—Li4v69.61 (11)
Zn5iv—Zn3—Zn1177.41 (16)Li3iv—Zn5—Zn4v70.02 (6)
Li5v—Zn3—Zn169.92 (4)Zn3iv—Zn5—Zn4v70.02 (6)
Zn5v—Zn3—Zn169.92 (4)Li3v—Zn5—Zn4v70.02 (6)
Li5vi—Zn3—Zn169.92 (4)Zn3v—Zn5—Zn4v70.02 (6)
Zn5vi—Zn3—Zn169.92 (4)Li3vi—Zn5—Zn4v177.19 (18)
Li5ix—Zn3—Zn169.84 (7)Zn3vi—Zn5—Zn4v177.19 (18)
Zn5ix—Zn3—Zn169.84 (7)Li3xii—Zn5—Zn4v110.39 (11)
Zn1vii—Zn3—Zn1108.77 (7)Zn3xii—Zn5—Zn4v110.39 (11)
Li5iv—Zn3—Zn1viii69.92 (4)Zn2—Zn5—Zn4v69.61 (11)
Zn5iv—Zn3—Zn1viii69.92 (4)Li4v—Zn5—Zn4v0.0
Li5v—Zn3—Zn1viii177.41 (16)Li3iv—Zn5—Li4x177.19 (18)
Zn5v—Zn3—Zn1viii177.41 (16)Zn3iv—Zn5—Li4x177.19 (18)
Li5vi—Zn3—Zn1viii69.92 (4)Li3v—Zn5—Li4x70.02 (6)
Zn5vi—Zn3—Zn1viii69.92 (4)Zn3v—Zn5—Li4x70.02 (6)
Li5ix—Zn3—Zn1viii69.84 (7)Li3vi—Zn5—Li4x70.02 (6)
Zn5ix—Zn3—Zn1viii69.84 (7)Zn3vi—Zn5—Li4x70.02 (6)
Zn1vii—Zn3—Zn1viii108.77 (7)Li3xii—Zn5—Li4x110.39 (11)
Zn1—Zn3—Zn1viii108.77 (7)Zn3xii—Zn5—Li4x110.39 (11)
Li5iv—Zn3—Zn272.43 (11)Zn2—Zn5—Li4x69.61 (11)
Zn5iv—Zn3—Zn272.43 (11)Li4v—Zn5—Li4x108.54 (11)
Li5v—Zn3—Zn272.43 (11)Zn4v—Zn5—Li4x108.54 (11)
Zn5v—Zn3—Zn272.43 (11)
Symmetry codes: (i) x, y, z; (ii) x, y1, z; (iii) x, y+1, z; (iv) x+1, y+2, z+1; (v) x, y+1, z+1; (vi) x+1, y+1, z+1; (vii) x, y+1, z; (viii) x+1, y+1, z; (ix) x, y, z1; (x) x, y, z+1; (xi) x1, y1, z; (xii) x, y, z+1.
 

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