Crystal structures of low- and high-temperature modifications of the binary phase Li
2Zn
3 were determined by single-crystal X-ray diffraction techniques. The low-temperature modification is a disordered variant of Li
5Sn
2, space group
(No. 166). The high-temperature modification crystallizes as an
anti-type to Li
5Ga
4, space group
(No. 164). Two polymorphs can be described as derivative structures to binary Li
5Ga
4, Li
5Sn
2, Li
13Sn
5, Li
8Pb
3, CeCd
2 and CdI
2 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 Li
2Zn
2.76 (for the low-temperature phase) and Li
2Zn
2.82 (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 Li
5Sn
2 and Li
5Ga
4, but no similar Zn-Zn interactions were observed in Li
2Zn
3.
Supporting information
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).
Crystal data top
Li0.63Zn0.87 | Dx = 4.576 Mg m−3 |
Mr = 61.46 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 922 reflections |
Hall symbol: -R 3 2" | θ = 3.3–31.5° |
a = 4.386 (4) Å | µ = 22.96 mm−1 |
c = 18.738 (18) Å | T = 296 K |
V = 312.2 (7) Å3 | Plate, metallic dark grey |
Z = 14 | 0.06 × 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 tube | 111 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.059 |
Detector resolution: 25 pixels mm-1 | θmax = 31.5°, θmin = 3.3° |
φ scans | h = −6→6 |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | k = −3→6 |
Tmin = 0.246, Tmax = 0.609 | l = −27→19 |
922 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.028 | Secondary 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 reflections | Δρmax = 1.12 e Å−3 |
16 parameters | Δρmin = −0.82 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 | Uiso*/Ueq | Occ. (<1) |
Zn1 | 0.0000 | 0.0000 | 0.0000 | 0.070 (5) | 0.116 (16) |
Li1 | 0.0000 | 0.0000 | 0.0000 | 0.070 (5) | 0.88 |
Zn2 | 0.0000 | 0.0000 | 0.14459 (8) | 0.0238 (7) | 0.49 (4) |
Li2 | 0.0000 | 0.0000 | 0.14459 (8) | 0.0238 (7) | 0.51 |
Zn3 | 0.0000 | 0.0000 | 0.28608 (6) | 0.0195 (5) | 0.69 (5) |
Li3 | 0.0000 | 0.0000 | 0.28608 (6) | 0.0195 (5) | 0.31 |
Zn4 | 0.0000 | 0.0000 | 0.42926 (5) | 0.0167 (4) | 0.80 (6) |
Li4 | 0.0000 | 0.0000 | 0.42926 (5) | 0.0167 (4) | 0.20 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Zn1 | 0.084 (6) | 0.084 (6) | 0.044 (7) | 0.042 (3) | 0.000 | 0.000 |
Li1 | 0.084 (6) | 0.084 (6) | 0.044 (7) | 0.042 (3) | 0.000 | 0.000 |
Zn2 | 0.0238 (8) | 0.0238 (8) | 0.0239 (12) | 0.0119 (4) | 0.000 | 0.000 |
Li2 | 0.0238 (8) | 0.0238 (8) | 0.0239 (12) | 0.0119 (4) | 0.000 | 0.000 |
Zn3 | 0.0194 (5) | 0.0194 (5) | 0.0198 (8) | 0.0097 (3) | 0.000 | 0.000 |
Li3 | 0.0194 (5) | 0.0194 (5) | 0.0198 (8) | 0.0097 (3) | 0.000 | 0.000 |
Zn4 | 0.0168 (4) | 0.0168 (4) | 0.0163 (6) | 0.0084 (2) | 0.000 | 0.000 |
Li4 | 0.0168 (4) | 0.0168 (4) | 0.0163 (6) | 0.0084 (2) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Zn1—Li3i | 2.683 (2) | Zn2—Li2iii | 2.664 (3) |
Zn1—Li3ii | 2.683 (2) | Zn2—Zn2iii | 2.664 (3) |
Zn1—Zn3i | 2.683 (2) | Zn2—Li2v | 2.664 (3) |
Zn1—Zn3ii | 2.683 (2) | Zn2—Zn2v | 2.664 (3) |
Zn1—Li3iii | 2.683 (2) | Zn2—Li4ii | 2.692 (2) |
Zn1—Li3iv | 2.683 (2) | Zn2—Zn4ii | 2.692 (2) |
Zn1—Zn3iii | 2.683 (2) | Zn2—Li4iv | 2.692 (2) |
Zn1—Zn3iv | 2.683 (2) | Zn2—Zn4iv | 2.692 (2) |
Zn1—Li3v | 2.683 (2) | Zn3—Li1vii | 2.683 (2) |
Zn1—Zn3v | 2.683 (2) | Zn3—Zn1vii | 2.683 (2) |
Zn1—Zn3vi | 2.683 (2) | Zn3—Li1viii | 2.683 (2) |
Zn1—Li3vi | 2.683 (2) | Zn3—Zn1viii | 2.683 (2) |
Li1—Li3i | 2.683 (2) | Zn3—Li1ix | 2.683 (2) |
Li1—Li3ii | 2.683 (2) | Zn3—Zn1ix | 2.683 (2) |
Li1—Zn3i | 2.683 (2) | Zn3—Zn4 | 2.683 (3) |
Li1—Zn3ii | 2.683 (2) | Zn3—Li4x | 2.692 (2) |
Li1—Li3iii | 2.683 (2) | Zn3—Zn4x | 2.692 (2) |
Li1—Li3iv | 2.683 (2) | Zn4—Li4xi | 2.651 (3) |
Li1—Zn3iii | 2.683 (2) | Zn4—Zn4xi | 2.651 (3) |
Li1—Zn3iv | 2.683 (2) | Zn4—Li2vii | 2.692 (2) |
Li1—Li3v | 2.683 (2) | Zn4—Zn2vii | 2.692 (2) |
Li1—Zn3v | 2.683 (2) | Zn4—Li2viii | 2.692 (2) |
Li1—Zn3vi | 2.683 (2) | Zn4—Zn2viii | 2.692 (2) |
Li1—Li3vi | 2.683 (2) | Zn4—Li2ix | 2.692 (2) |
Zn2—Zn3 | 2.651 (3) | Zn4—Zn2ix | 2.692 (2) |
Zn2—Li2i | 2.664 (3) | Zn4—Li3x | 2.692 (2) |
Zn2—Zn2i | 2.664 (3) | Zn4—Zn3x | 2.692 (2) |
| | | |
Li3i—Zn1—Li3ii | 180.00 (4) | Zn2i—Zn2—Li2v | 110.81 (6) |
Li3i—Zn1—Zn3i | 0.00 (4) | Li2iii—Zn2—Li2v | 110.81 (6) |
Li3ii—Zn1—Zn3i | 180.00 (4) | Zn2iii—Zn2—Li2v | 110.81 (6) |
Li3i—Zn1—Zn3ii | 180.00 (4) | Zn3—Zn2—Zn2v | 71.90 (7) |
Li3ii—Zn1—Zn3ii | 0.00 (4) | Li2i—Zn2—Zn2v | 110.81 (6) |
Zn3i—Zn1—Zn3ii | 180.00 (4) | Zn2i—Zn2—Zn2v | 110.81 (6) |
Li3i—Zn1—Li3iii | 109.67 (3) | Li2iii—Zn2—Zn2v | 110.81 (6) |
Li3ii—Zn1—Li3iii | 70.33 (3) | Zn2iii—Zn2—Zn2v | 110.81 (6) |
Zn3i—Zn1—Li3iii | 109.67 (3) | Li2v—Zn2—Zn2v | 0.00 (6) |
Zn3ii—Zn1—Li3iii | 70.33 (3) | Zn3—Zn2—Li4ii | 109.81 (4) |
Li3i—Zn1—Li3iv | 70.33 (3) | Li2i—Zn2—Li4ii | 178.29 (10) |
Li3ii—Zn1—Li3iv | 109.67 (3) | Zn2i—Zn2—Li4ii | 178.29 (10) |
Zn3i—Zn1—Li3iv | 70.33 (3) | Li2iii—Zn2—Li4ii | 70.01 (3) |
Zn3ii—Zn1—Li3iv | 109.67 (3) | Zn2iii—Zn2—Li4ii | 70.01 (3) |
Li3iii—Zn1—Li3iv | 180.00 (4) | Li2v—Zn2—Li4ii | 70.01 (3) |
Li3i—Zn1—Zn3iii | 109.67 (3) | Zn2v—Zn2—Li4ii | 70.01 (3) |
Li3ii—Zn1—Zn3iii | 70.33 (3) | Zn3—Zn2—Zn4ii | 109.81 (4) |
Zn3i—Zn1—Zn3iii | 109.67 (3) | Li2i—Zn2—Zn4ii | 178.29 (10) |
Zn3ii—Zn1—Zn3iii | 70.33 (3) | Zn2i—Zn2—Zn4ii | 178.29 (10) |
Li3iii—Zn1—Zn3iii | 0.00 (4) | Li2iii—Zn2—Zn4ii | 70.01 (3) |
Li3iv—Zn1—Zn3iii | 180.00 (4) | Zn2iii—Zn2—Zn4ii | 70.01 (3) |
Li3i—Zn1—Zn3iv | 70.33 (3) | Li2v—Zn2—Zn4ii | 70.01 (3) |
Li3ii—Zn1—Zn3iv | 109.67 (3) | Zn2v—Zn2—Zn4ii | 70.01 (3) |
Zn3i—Zn1—Zn3iv | 70.33 (3) | Li4ii—Zn2—Zn4ii | 0.00 (4) |
Zn3ii—Zn1—Zn3iv | 109.67 (3) | Zn3—Zn2—Li4iv | 109.81 (4) |
Li3iii—Zn1—Zn3iv | 180.00 (4) | Li2i—Zn2—Li4iv | 70.01 (3) |
Li3iv—Zn1—Zn3iv | 0.00 (4) | Zn2i—Zn2—Li4iv | 70.01 (3) |
Zn3iii—Zn1—Zn3iv | 180.00 (4) | Li2iii—Zn2—Li4iv | 178.29 (10) |
Li3i—Zn1—Li3v | 109.67 (3) | Zn2iii—Zn2—Li4iv | 178.29 (10) |
Li3ii—Zn1—Li3v | 70.33 (3) | Li2v—Zn2—Li4iv | 70.01 (3) |
Zn3i—Zn1—Li3v | 109.67 (3) | Zn2v—Zn2—Li4iv | 70.01 (3) |
Zn3ii—Zn1—Li3v | 70.33 (3) | Li4ii—Zn2—Li4iv | 109.14 (4) |
Li3iii—Zn1—Li3v | 109.67 (3) | Zn4ii—Zn2—Li4iv | 109.14 (4) |
Li3iv—Zn1—Li3v | 70.33 (3) | Zn3—Zn2—Zn4iv | 109.81 (4) |
Zn3iii—Zn1—Li3v | 109.67 (3) | Li2i—Zn2—Zn4iv | 70.01 (3) |
Zn3iv—Zn1—Li3v | 70.33 (3) | Zn2i—Zn2—Zn4iv | 70.01 (3) |
Li3i—Zn1—Zn3v | 109.67 (3) | Li2iii—Zn2—Zn4iv | 178.29 (10) |
Li3ii—Zn1—Zn3v | 70.33 (3) | Zn2iii—Zn2—Zn4iv | 178.29 (10) |
Zn3i—Zn1—Zn3v | 109.67 (3) | Li2v—Zn2—Zn4iv | 70.01 (3) |
Zn3ii—Zn1—Zn3v | 70.33 (3) | Zn2v—Zn2—Zn4iv | 70.01 (3) |
Li3iii—Zn1—Zn3v | 109.67 (3) | Li4ii—Zn2—Zn4iv | 109.14 (4) |
Li3iv—Zn1—Zn3v | 70.33 (3) | Zn4ii—Zn2—Zn4iv | 109.14 (4) |
Zn3iii—Zn1—Zn3v | 109.67 (3) | Li4iv—Zn2—Zn4iv | 0.00 (4) |
Zn3iv—Zn1—Zn3v | 70.33 (3) | Zn2—Zn3—Li1vii | 109.27 (3) |
Li3v—Zn1—Zn3v | 0.00 (4) | Zn2—Zn3—Zn1vii | 109.27 (3) |
Li3i—Zn1—Zn3vi | 70.33 (3) | Li1vii—Zn3—Zn1vii | 0.0 |
Li3ii—Zn1—Zn3vi | 109.67 (3) | Zn2—Zn3—Li1viii | 109.27 (3) |
Zn3i—Zn1—Zn3vi | 70.33 (3) | Li1vii—Zn3—Li1viii | 109.67 (3) |
Zn3ii—Zn1—Zn3vi | 109.67 (3) | Zn1vii—Zn3—Li1viii | 109.67 (3) |
Li3iii—Zn1—Zn3vi | 70.33 (3) | Zn2—Zn3—Zn1viii | 109.27 (3) |
Li3iv—Zn1—Zn3vi | 109.67 (3) | Li1vii—Zn3—Zn1viii | 109.67 (3) |
Zn3iii—Zn1—Zn3vi | 70.33 (3) | Zn1vii—Zn3—Zn1viii | 109.67 (3) |
Zn3iv—Zn1—Zn3vi | 109.67 (3) | Li1viii—Zn3—Zn1viii | 0.0 |
Li3v—Zn1—Zn3vi | 180.00 (4) | Zn2—Zn3—Li1ix | 109.27 (3) |
Zn3v—Zn1—Zn3vi | 180.00 (4) | Li1vii—Zn3—Li1ix | 109.67 (3) |
Li3i—Zn1—Li3vi | 70.33 (3) | Zn1vii—Zn3—Li1ix | 109.67 (3) |
Li3ii—Zn1—Li3vi | 109.67 (3) | Li1viii—Zn3—Li1ix | 109.67 (3) |
Zn3i—Zn1—Li3vi | 70.33 (3) | Zn1viii—Zn3—Li1ix | 109.67 (3) |
Zn3ii—Zn1—Li3vi | 109.67 (3) | Zn2—Zn3—Zn1ix | 109.27 (3) |
Li3iii—Zn1—Li3vi | 70.33 (3) | Li1vii—Zn3—Zn1ix | 109.67 (3) |
Li3iv—Zn1—Li3vi | 109.67 (3) | Zn1vii—Zn3—Zn1ix | 109.67 (3) |
Zn3iii—Zn1—Li3vi | 70.33 (3) | Li1viii—Zn3—Zn1ix | 109.67 (3) |
Zn3iv—Zn1—Li3vi | 109.67 (3) | Zn1viii—Zn3—Zn1ix | 109.67 (3) |
Li3v—Zn1—Li3vi | 180.00 (4) | Li1ix—Zn3—Zn1ix | 0.0 |
Zn3v—Zn1—Li3vi | 180.00 (4) | Zn2—Zn3—Zn4 | 180.0 |
Zn3vi—Zn1—Li3vi | 0.00 (4) | Li1vii—Zn3—Zn4 | 70.73 (3) |
Li3i—Li1—Li3ii | 180.00 (4) | Zn1vii—Zn3—Zn4 | 70.73 (3) |
Li3i—Li1—Zn3i | 0.00 (4) | Li1viii—Zn3—Zn4 | 70.73 (3) |
Li3ii—Li1—Zn3i | 180.00 (4) | Zn1viii—Zn3—Zn4 | 70.73 (3) |
Li3i—Li1—Zn3ii | 180.00 (4) | Li1ix—Zn3—Zn4 | 70.73 (3) |
Li3ii—Li1—Zn3ii | 0.00 (4) | Zn1ix—Zn3—Zn4 | 70.73 (3) |
Zn3i—Li1—Zn3ii | 180.00 (4) | Zn2—Zn3—Li4x | 70.19 (4) |
Li3i—Li1—Li3iii | 109.67 (3) | Li1vii—Zn3—Li4x | 179.47 (5) |
Li3ii—Li1—Li3iii | 70.33 (3) | Zn1vii—Zn3—Li4x | 179.47 (5) |
Zn3i—Li1—Li3iii | 109.67 (3) | Li1viii—Zn3—Li4x | 70.60 (3) |
Zn3ii—Li1—Li3iii | 70.33 (3) | Zn1viii—Zn3—Li4x | 70.60 (3) |
Li3i—Li1—Li3iv | 70.33 (3) | Li1ix—Zn3—Li4x | 70.60 (3) |
Li3ii—Li1—Li3iv | 109.67 (3) | Zn1ix—Zn3—Li4x | 70.60 (3) |
Zn3i—Li1—Li3iv | 70.33 (3) | Zn4—Zn3—Li4x | 109.81 (4) |
Zn3ii—Li1—Li3iv | 109.67 (3) | Zn2—Zn3—Zn4x | 70.19 (4) |
Li3iii—Li1—Li3iv | 180.00 (4) | Li1vii—Zn3—Zn4x | 179.47 (5) |
Li3i—Li1—Zn3iii | 109.67 (3) | Zn1vii—Zn3—Zn4x | 179.47 (5) |
Li3ii—Li1—Zn3iii | 70.33 (3) | Li1viii—Zn3—Zn4x | 70.60 (3) |
Zn3i—Li1—Zn3iii | 109.67 (3) | Zn1viii—Zn3—Zn4x | 70.60 (3) |
Zn3ii—Li1—Zn3iii | 70.33 (3) | Li1ix—Zn3—Zn4x | 70.60 (3) |
Li3iii—Li1—Zn3iii | 0.00 (4) | Zn1ix—Zn3—Zn4x | 70.60 (3) |
Li3iv—Li1—Zn3iii | 180.00 (4) | Zn4—Zn3—Zn4x | 109.81 (4) |
Li3i—Li1—Zn3iv | 70.33 (3) | Li4x—Zn3—Zn4x | 0.00 (4) |
Li3ii—Li1—Zn3iv | 109.67 (3) | Li4xi—Zn4—Zn4xi | 0.0 |
Zn3i—Li1—Zn3iv | 70.33 (3) | Li4xi—Zn4—Zn3 | 180.0 |
Zn3ii—Li1—Zn3iv | 109.67 (3) | Zn4xi—Zn4—Zn3 | 180.0 |
Li3iii—Li1—Zn3iv | 180.00 (4) | Li4xi—Zn4—Li2vii | 70.19 (4) |
Li3iv—Li1—Zn3iv | 0.00 (4) | Zn4xi—Zn4—Li2vii | 70.19 (4) |
Zn3iii—Li1—Zn3iv | 180.00 (4) | Zn3—Zn4—Li2vii | 109.81 (4) |
Li3i—Li1—Li3v | 109.67 (3) | Li4xi—Zn4—Zn2vii | 70.19 (4) |
Li3ii—Li1—Li3v | 70.33 (3) | Zn4xi—Zn4—Zn2vii | 70.19 (4) |
Zn3i—Li1—Li3v | 109.67 (3) | Zn3—Zn4—Zn2vii | 109.81 (4) |
Zn3ii—Li1—Li3v | 70.33 (3) | Li2vii—Zn4—Zn2vii | 0.00 (6) |
Li3iii—Li1—Li3v | 109.67 (3) | Li4xi—Zn4—Li2viii | 70.19 (4) |
Li3iv—Li1—Li3v | 70.33 (3) | Zn4xi—Zn4—Li2viii | 70.19 (4) |
Zn3iii—Li1—Li3v | 109.67 (3) | Zn3—Zn4—Li2viii | 109.81 (4) |
Zn3iv—Li1—Li3v | 70.33 (3) | Li2vii—Zn4—Li2viii | 109.14 (4) |
Li3i—Li1—Zn3v | 109.67 (3) | Zn2vii—Zn4—Li2viii | 109.14 (4) |
Li3ii—Li1—Zn3v | 70.33 (3) | Li4xi—Zn4—Zn2viii | 70.19 (4) |
Zn3i—Li1—Zn3v | 109.67 (3) | Zn4xi—Zn4—Zn2viii | 70.19 (4) |
Zn3ii—Li1—Zn3v | 70.33 (3) | Zn3—Zn4—Zn2viii | 109.81 (4) |
Li3iii—Li1—Zn3v | 109.67 (3) | Li2vii—Zn4—Zn2viii | 109.14 (4) |
Li3iv—Li1—Zn3v | 70.33 (3) | Zn2vii—Zn4—Zn2viii | 109.14 (4) |
Zn3iii—Li1—Zn3v | 109.67 (3) | Li2viii—Zn4—Zn2viii | 0.0 |
Zn3iv—Li1—Zn3v | 70.33 (3) | Li4xi—Zn4—Li2ix | 70.19 (4) |
Li3v—Li1—Zn3v | 0.00 (4) | Zn4xi—Zn4—Li2ix | 70.19 (4) |
Li3i—Li1—Zn3vi | 70.33 (3) | Zn3—Zn4—Li2ix | 109.81 (4) |
Li3ii—Li1—Zn3vi | 109.67 (3) | Li2vii—Zn4—Li2ix | 109.13 (4) |
Zn3i—Li1—Zn3vi | 70.33 (3) | Zn2vii—Zn4—Li2ix | 109.13 (4) |
Zn3ii—Li1—Zn3vi | 109.67 (3) | Li2viii—Zn4—Li2ix | 109.13 (4) |
Li3iii—Li1—Zn3vi | 70.33 (3) | Zn2viii—Zn4—Li2ix | 109.13 (4) |
Li3iv—Li1—Zn3vi | 109.67 (3) | Li4xi—Zn4—Zn2ix | 70.19 (4) |
Zn3iii—Li1—Zn3vi | 70.33 (3) | Zn4xi—Zn4—Zn2ix | 70.19 (4) |
Zn3iv—Li1—Zn3vi | 109.67 (3) | Zn3—Zn4—Zn2ix | 109.81 (4) |
Li3v—Li1—Zn3vi | 180.00 (4) | Li2vii—Zn4—Zn2ix | 109.13 (4) |
Zn3v—Li1—Zn3vi | 180.00 (4) | Zn2vii—Zn4—Zn2ix | 109.13 (4) |
Li3i—Li1—Li3vi | 70.33 (3) | Li2viii—Zn4—Zn2ix | 109.13 (4) |
Li3ii—Li1—Li3vi | 109.67 (3) | Zn2viii—Zn4—Zn2ix | 109.13 (4) |
Zn3i—Li1—Li3vi | 70.33 (3) | Li2ix—Zn4—Zn2ix | 0.00 (6) |
Zn3ii—Li1—Li3vi | 109.67 (3) | Li4xi—Zn4—Li3x | 109.81 (4) |
Li3iii—Li1—Li3vi | 70.33 (3) | Zn4xi—Zn4—Li3x | 109.81 (4) |
Li3iv—Li1—Li3vi | 109.67 (3) | Zn3—Zn4—Li3x | 70.19 (4) |
Zn3iii—Li1—Li3vi | 70.33 (3) | Li2vii—Zn4—Li3x | 180.00 (5) |
Zn3iv—Li1—Li3vi | 109.67 (3) | Zn2vii—Zn4—Li3x | 180.00 (5) |
Li3v—Li1—Li3vi | 180.00 (4) | Li2viii—Zn4—Li3x | 70.87 (3) |
Zn3v—Li1—Li3vi | 180.00 (4) | Zn2viii—Zn4—Li3x | 70.87 (3) |
Zn3vi—Li1—Li3vi | 0.00 (4) | Li2ix—Zn4—Li3x | 70.87 (3) |
Zn3—Zn2—Li2i | 71.90 (7) | Zn2ix—Zn4—Li3x | 70.87 (3) |
Zn3—Zn2—Zn2i | 71.90 (7) | Li4xi—Zn4—Zn3x | 109.81 (4) |
Li2i—Zn2—Zn2i | 0.00 (6) | Zn4xi—Zn4—Zn3x | 109.81 (4) |
Zn3—Zn2—Li2iii | 71.90 (7) | Zn3—Zn4—Zn3x | 70.19 (4) |
Li2i—Zn2—Li2iii | 110.81 (6) | Li2vii—Zn4—Zn3x | 180.00 (5) |
Zn2i—Zn2—Li2iii | 110.81 (6) | Zn2vii—Zn4—Zn3x | 180.00 (5) |
Zn3—Zn2—Zn2iii | 71.90 (7) | Li2viii—Zn4—Zn3x | 70.87 (3) |
Li2i—Zn2—Zn2iii | 110.81 (6) | Zn2viii—Zn4—Zn3x | 70.87 (3) |
Zn2i—Zn2—Zn2iii | 110.81 (6) | Li2ix—Zn4—Zn3x | 70.87 (3) |
Li2iii—Zn2—Zn2iii | 0.00 (6) | Zn2ix—Zn4—Zn3x | 70.87 (3) |
Zn3—Zn2—Li2v | 71.90 (7) | Li3x—Zn4—Zn3x | 0.0 |
Li2i—Zn2—Li2v | 110.81 (6) | | |
Symmetry codes: (i) −x+2/3, −y+1/3, −z+1/3; (ii) x−2/3, y−1/3, z−1/3; (iii) −x−1/3, −y−2/3, −z+1/3; (iv) x+1/3, y+2/3, z−1/3; (v) −x−1/3, −y+1/3, −z+1/3; (vi) x+1/3, y−1/3, z−1/3; (vii) x+2/3, y+1/3, z+1/3; (viii) x−1/3, y−2/3, z+1/3; (ix) x−1/3, y+1/3, z+1/3; (x) −x−2/3, −y−1/3, −z+2/3; (xi) −x, −y, −z+1. |
Crystal data top
Li0.62Zn0.87 | Dx = 4.694 Mg m−3 |
Mr = 61.87 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, P3m1 | Cell parameters from 1795 reflections |
Hall symbol: -P 3 2" | θ = 2.6–29.1° |
a = 4.3528 (14) Å | µ = 23.57 mm−1 |
c = 8.003 (3) Å | T = 296 K |
V = 131.31 (8) Å3 | Plate, metallic dark grey |
Z = 6 | 0.07 × 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 tube | 118 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.156 |
Detector resolution: 25 pixels mm-1 | θmax = 29.1°, θmin = 2.6° |
φ scans | h = −5→5 |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | k = −5→5 |
Tmin = 0.211, Tmax = 0.623 | l = −10→10 |
1795 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.058 | Secondary 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 reflections | Δρmax = 1.86 e Å−3 |
19 parameters | Δρmin = −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 | Uiso*/Ueq | Occ. (<1) |
Zn1 | 0.0000 | 0.0000 | 0.0000 | 0.0148 (9) | |
Zn2 | 0.3333 | 0.6667 | 0.45073 (18) | 0.0179 (9) | |
Zn3 | 0.3333 | 0.6667 | 0.1153 (4) | 0.018 (2) | 0.364 (11) |
Li3 | 0.3333 | 0.6667 | 0.1153 (4) | 0.018 (2) | 0.64 |
Zn4 | 0.0000 | 0.0000 | 0.3314 (5) | 0.025 (2) | 0.405 (14) |
Li4 | 0.0000 | 0.0000 | 0.3314 (5) | 0.025 (2) | 0.60 |
Zn5 | 0.3333 | 0.6667 | 0.7853 (5) | 0.026 (2) | 0.371 (14) |
Li5 | 0.3333 | 0.6667 | 0.7853 (5) | 0.026 (2) | 0.63 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Zn1 | 0.0145 (11) | 0.0145 (11) | 0.0156 (12) | 0.0072 (6) | 0.000 | 0.000 |
Zn2 | 0.0182 (11) | 0.0182 (11) | 0.0174 (11) | 0.0091 (5) | 0.000 | 0.000 |
Zn3 | 0.018 (3) | 0.018 (3) | 0.019 (3) | 0.0088 (13) | 0.000 | 0.000 |
Li3 | 0.018 (3) | 0.018 (3) | 0.019 (3) | 0.0088 (13) | 0.000 | 0.000 |
Zn4 | 0.022 (3) | 0.022 (3) | 0.030 (3) | 0.0112 (15) | 0.000 | 0.000 |
Li4 | 0.022 (3) | 0.022 (3) | 0.030 (3) | 0.0112 (15) | 0.000 | 0.000 |
Zn5 | 0.027 (3) | 0.027 (3) | 0.024 (3) | 0.0136 (15) | 0.000 | 0.000 |
Li5 | 0.027 (3) | 0.027 (3) | 0.024 (3) | 0.0136 (15) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Zn1—Zn4 | 2.652 (4) | Zn3—Li5ix | 2.641 (5) |
Zn1—Li4i | 2.652 (4) | Zn3—Zn5ix | 2.641 (5) |
Zn1—Zn4i | 2.652 (4) | Zn3—Zn1vii | 2.6771 (14) |
Zn1—Li3ii | 2.6771 (15) | Zn3—Zn1viii | 2.6771 (14) |
Zn1—Zn3ii | 2.6771 (15) | Zn4—Li5v | 2.681 (2) |
Zn1—Li3iii | 2.6771 (14) | Zn4—Zn5v | 2.681 (2) |
Zn1—Zn3iii | 2.6771 (14) | Zn4—Li5x | 2.681 (2) |
Zn1—Zn3 | 2.6771 (15) | Zn4—Zn5x | 2.681 (2) |
Zn1—Zn3i | 2.6771 (15) | Zn4—Li5vi | 2.681 (2) |
Zn1—Li3i | 2.6771 (15) | Zn4—Zn5vi | 2.681 (2) |
Zn2—Zn2iv | 2.6339 (12) | Zn4—Zn2ii | 2.6883 (16) |
Zn2—Zn2v | 2.6339 (12) | Zn4—Zn2xi | 2.6883 (16) |
Zn2—Zn2vi | 2.6339 (12) | Zn4—Li4x | 2.698 (7) |
Zn2—Zn5 | 2.677 (4) | Zn4—Zn4x | 2.698 (7) |
Zn2—Zn3 | 2.684 (4) | Zn5—Li3iv | 2.6361 (18) |
Zn2—Li4vii | 2.6883 (16) | Zn5—Zn3iv | 2.6361 (18) |
Zn2—Zn4vii | 2.6883 (16) | Zn5—Li3v | 2.6361 (18) |
Zn2—Zn4 | 2.6883 (16) | Zn5—Zn3v | 2.6361 (18) |
Zn2—Li4viii | 2.6883 (16) | Zn5—Li3vi | 2.6361 (17) |
Zn3—Li5iv | 2.6361 (17) | Zn5—Zn3vi | 2.6361 (17) |
Zn3—Zn5iv | 2.6361 (17) | Zn5—Li3xii | 2.641 (5) |
Zn3—Li5v | 2.6361 (17) | Zn5—Zn3xii | 2.641 (5) |
Zn3—Zn5v | 2.6361 (17) | Zn5—Li4v | 2.681 (2) |
Zn3—Li5vi | 2.6361 (17) | Zn5—Zn4v | 2.681 (2) |
Zn3—Zn5vi | 2.6361 (17) | Zn5—Li4x | 2.681 (2) |
| | | |
Zn4—Zn1—Li4i | 180.0 | Li5vi—Zn3—Zn2 | 72.43 (11) |
Zn4—Zn1—Zn4i | 180.0 | Zn5vi—Zn3—Zn2 | 72.43 (11) |
Li4i—Zn1—Zn4i | 0.0 | Li5ix—Zn3—Zn2 | 180.0 |
Zn4—Zn1—Li3ii | 69.84 (7) | Zn5ix—Zn3—Zn2 | 180.0 |
Li4i—Zn1—Li3ii | 110.16 (7) | Zn1vii—Zn3—Zn2 | 110.16 (7) |
Zn4i—Zn1—Li3ii | 110.16 (7) | Zn1—Zn3—Zn2 | 110.16 (7) |
Zn4—Zn1—Zn3ii | 69.84 (7) | Zn1viii—Zn3—Zn2 | 110.16 (7) |
Li4i—Zn1—Zn3ii | 110.16 (7) | Zn1—Zn4—Li5v | 69.61 (11) |
Zn4i—Zn1—Zn3ii | 110.16 (7) | Zn1—Zn4—Zn5v | 69.61 (11) |
Li3ii—Zn1—Zn3ii | 0.00 (14) | Li5v—Zn4—Zn5v | 0.00 (16) |
Zn4—Zn1—Li3iii | 110.16 (7) | Zn1—Zn4—Li5x | 69.61 (11) |
Li4i—Zn1—Li3iii | 69.84 (7) | Li5v—Zn4—Li5x | 108.54 (11) |
Zn4i—Zn1—Li3iii | 69.84 (7) | Zn5v—Zn4—Li5x | 108.54 (11) |
Li3ii—Zn1—Li3iii | 180.0 | Zn1—Zn4—Zn5x | 69.61 (11) |
Zn3ii—Zn1—Li3iii | 180.0 | Li5v—Zn4—Zn5x | 108.54 (11) |
Zn4—Zn1—Zn3iii | 110.16 (7) | Zn5v—Zn4—Zn5x | 108.54 (11) |
Li4i—Zn1—Zn3iii | 69.84 (7) | Li5x—Zn4—Zn5x | 0.0 |
Zn4i—Zn1—Zn3iii | 69.84 (7) | Zn1—Zn4—Li5vi | 69.61 (11) |
Li3ii—Zn1—Zn3iii | 180.0 | Li5v—Zn4—Li5vi | 108.54 (11) |
Zn3ii—Zn1—Zn3iii | 180.0 | Zn5v—Zn4—Li5vi | 108.54 (11) |
Li3iii—Zn1—Zn3iii | 0.00 (14) | Li5x—Zn4—Li5vi | 108.54 (11) |
Zn4—Zn1—Zn3 | 69.84 (7) | Zn5x—Zn4—Li5vi | 108.54 (11) |
Li4i—Zn1—Zn3 | 110.16 (7) | Zn1—Zn4—Zn5vi | 69.61 (11) |
Zn4i—Zn1—Zn3 | 110.16 (7) | Li5v—Zn4—Zn5vi | 108.54 (11) |
Li3ii—Zn1—Zn3 | 108.77 (7) | Zn5v—Zn4—Zn5vi | 108.54 (11) |
Zn3ii—Zn1—Zn3 | 108.77 (7) | Li5x—Zn4—Zn5vi | 108.54 (11) |
Li3iii—Zn1—Zn3 | 71.23 (7) | Zn5x—Zn4—Zn5vi | 108.54 (11) |
Zn3iii—Zn1—Zn3 | 71.23 (7) | Li5vi—Zn4—Zn5vi | 0.00 (16) |
Zn4—Zn1—Zn3i | 110.16 (7) | Zn1—Zn4—Zn2ii | 110.80 (8) |
Li4i—Zn1—Zn3i | 69.84 (7) | Li5v—Zn4—Zn2ii | 179.59 (17) |
Zn4i—Zn1—Zn3i | 69.84 (7) | Zn5v—Zn4—Zn2ii | 179.59 (17) |
Li3ii—Zn1—Zn3i | 71.23 (7) | Li5x—Zn4—Zn2ii | 71.67 (5) |
Zn3ii—Zn1—Zn3i | 71.23 (7) | Zn5x—Zn4—Zn2ii | 71.67 (5) |
Li3iii—Zn1—Zn3i | 108.77 (7) | Li5vi—Zn4—Zn2ii | 71.67 (5) |
Zn3iii—Zn1—Zn3i | 108.77 (7) | Zn5vi—Zn4—Zn2ii | 71.67 (5) |
Zn3—Zn1—Zn3i | 180.0 | Zn1—Zn4—Zn2 | 110.80 (8) |
Zn4—Zn1—Li3i | 110.16 (7) | Li5v—Zn4—Zn2 | 71.67 (5) |
Li4i—Zn1—Li3i | 69.84 (7) | Zn5v—Zn4—Zn2 | 71.67 (5) |
Zn4i—Zn1—Li3i | 69.84 (7) | Li5x—Zn4—Zn2 | 179.59 (17) |
Li3ii—Zn1—Li3i | 71.23 (7) | Zn5x—Zn4—Zn2 | 179.59 (17) |
Zn3ii—Zn1—Li3i | 71.23 (7) | Li5vi—Zn4—Zn2 | 71.67 (5) |
Li3iii—Zn1—Li3i | 108.77 (7) | Zn5vi—Zn4—Zn2 | 71.67 (5) |
Zn3iii—Zn1—Li3i | 108.77 (7) | Zn2ii—Zn4—Zn2 | 108.11 (8) |
Zn3—Zn1—Li3i | 180.0 | Zn1—Zn4—Zn2xi | 110.80 (8) |
Zn3i—Zn1—Li3i | 0.00 (14) | Li5v—Zn4—Zn2xi | 71.67 (5) |
Zn2iv—Zn2—Zn2v | 111.44 (5) | Zn5v—Zn4—Zn2xi | 71.67 (5) |
Zn2iv—Zn2—Zn2vi | 111.44 (5) | Li5x—Zn4—Zn2xi | 71.67 (5) |
Zn2v—Zn2—Zn2vi | 111.44 (5) | Zn5x—Zn4—Zn2xi | 71.67 (5) |
Zn2iv—Zn2—Zn5 | 72.58 (6) | Li5vi—Zn4—Zn2xi | 179.59 (17) |
Zn2v—Zn2—Zn5 | 72.58 (6) | Zn5vi—Zn4—Zn2xi | 179.59 (17) |
Zn2vi—Zn2—Zn5 | 72.58 (6) | Zn2ii—Zn4—Zn2xi | 108.11 (8) |
Zn2iv—Zn2—Zn3 | 107.42 (6) | Zn2—Zn4—Zn2xi | 108.11 (8) |
Zn2v—Zn2—Zn3 | 107.42 (6) | Zn1—Zn4—Li4x | 180.0 |
Zn2vi—Zn2—Zn3 | 107.42 (6) | Li5v—Zn4—Li4x | 110.39 (11) |
Zn5—Zn2—Zn3 | 180.000 (1) | Zn5v—Zn4—Li4x | 110.39 (11) |
Zn2iv—Zn2—Li4vii | 70.14 (4) | Li5x—Zn4—Li4x | 110.39 (11) |
Zn2v—Zn2—Li4vii | 70.14 (4) | Zn5x—Zn4—Li4x | 110.39 (11) |
Zn2vi—Zn2—Li4vii | 176.62 (11) | Li5vi—Zn4—Li4x | 110.39 (11) |
Zn5—Zn2—Li4vii | 110.80 (8) | Zn5vi—Zn4—Li4x | 110.39 (11) |
Zn3—Zn2—Li4vii | 69.20 (8) | Zn2ii—Zn4—Li4x | 69.20 (8) |
Zn2iv—Zn2—Zn4vii | 70.14 (4) | Zn2—Zn4—Li4x | 69.20 (8) |
Zn2v—Zn2—Zn4vii | 70.14 (4) | Zn2xi—Zn4—Li4x | 69.20 (8) |
Zn2vi—Zn2—Zn4vii | 176.62 (11) | Zn1—Zn4—Zn4x | 180.0 |
Zn5—Zn2—Zn4vii | 110.80 (8) | Li5v—Zn4—Zn4x | 110.39 (11) |
Zn3—Zn2—Zn4vii | 69.20 (8) | Zn5v—Zn4—Zn4x | 110.39 (11) |
Li4vii—Zn2—Zn4vii | 0.0 | Li5x—Zn4—Zn4x | 110.39 (11) |
Zn2iv—Zn2—Zn4 | 176.62 (11) | Zn5x—Zn4—Zn4x | 110.39 (11) |
Zn2v—Zn2—Zn4 | 70.14 (4) | Li5vi—Zn4—Zn4x | 110.39 (11) |
Zn2vi—Zn2—Zn4 | 70.14 (4) | Zn5vi—Zn4—Zn4x | 110.39 (11) |
Zn5—Zn2—Zn4 | 110.80 (8) | Zn2ii—Zn4—Zn4x | 69.20 (8) |
Zn3—Zn2—Zn4 | 69.20 (8) | Zn2—Zn4—Zn4x | 69.20 (8) |
Li4vii—Zn2—Zn4 | 108.11 (8) | Zn2xi—Zn4—Zn4x | 69.20 (8) |
Zn4vii—Zn2—Zn4 | 108.11 (8) | Li4x—Zn4—Zn4x | 0.0 |
Zn2iv—Zn2—Li4viii | 70.14 (4) | Li3iv—Zn5—Zn3iv | 0.00 (15) |
Zn2v—Zn2—Li4viii | 176.62 (11) | Li3iv—Zn5—Li3v | 111.30 (10) |
Zn2vi—Zn2—Li4viii | 70.14 (4) | Zn3iv—Zn5—Li3v | 111.30 (10) |
Zn5—Zn2—Li4viii | 110.80 (8) | Li3iv—Zn5—Zn3v | 111.30 (10) |
Zn3—Zn2—Li4viii | 69.20 (8) | Zn3iv—Zn5—Zn3v | 111.30 (10) |
Li4vii—Zn2—Li4viii | 108.11 (8) | Li3v—Zn5—Zn3v | 0.0 |
Zn4vii—Zn2—Li4viii | 108.11 (8) | Li3iv—Zn5—Li3vi | 111.30 (10) |
Zn4—Zn2—Li4viii | 108.11 (8) | Zn3iv—Zn5—Li3vi | 111.30 (10) |
Li5iv—Zn3—Zn5iv | 0.00 (16) | Li3v—Zn5—Li3vi | 111.30 (10) |
Li5iv—Zn3—Li5v | 111.30 (10) | Zn3v—Zn5—Li3vi | 111.30 (10) |
Zn5iv—Zn3—Li5v | 111.30 (10) | Li3iv—Zn5—Zn3vi | 111.30 (10) |
Li5iv—Zn3—Zn5v | 111.30 (10) | Zn3iv—Zn5—Zn3vi | 111.30 (10) |
Zn5iv—Zn3—Zn5v | 111.30 (10) | Li3v—Zn5—Zn3vi | 111.30 (10) |
Li5v—Zn3—Zn5v | 0.0 | Zn3v—Zn5—Zn3vi | 111.30 (10) |
Li5iv—Zn3—Li5vi | 111.30 (10) | Li3vi—Zn5—Zn3vi | 0.00 (15) |
Zn5iv—Zn3—Li5vi | 111.30 (10) | Li3iv—Zn5—Li3xii | 72.43 (11) |
Li5v—Zn3—Li5vi | 111.30 (10) | Zn3iv—Zn5—Li3xii | 72.43 (11) |
Zn5v—Zn3—Li5vi | 111.30 (10) | Li3v—Zn5—Li3xii | 72.43 (11) |
Li5iv—Zn3—Zn5vi | 111.30 (10) | Zn3v—Zn5—Li3xii | 72.43 (11) |
Zn5iv—Zn3—Zn5vi | 111.30 (10) | Li3vi—Zn5—Li3xii | 72.43 (11) |
Li5v—Zn3—Zn5vi | 111.30 (10) | Zn3vi—Zn5—Li3xii | 72.43 (11) |
Zn5v—Zn3—Zn5vi | 111.30 (10) | Li3iv—Zn5—Zn3xii | 72.43 (11) |
Li5vi—Zn3—Zn5vi | 0.00 (16) | Zn3iv—Zn5—Zn3xii | 72.43 (11) |
Li5iv—Zn3—Li5ix | 107.57 (11) | Li3v—Zn5—Zn3xii | 72.43 (11) |
Zn5iv—Zn3—Li5ix | 107.57 (11) | Zn3v—Zn5—Zn3xii | 72.43 (11) |
Li5v—Zn3—Li5ix | 107.57 (11) | Li3vi—Zn5—Zn3xii | 72.43 (11) |
Zn5v—Zn3—Li5ix | 107.57 (11) | Zn3vi—Zn5—Zn3xii | 72.43 (11) |
Li5vi—Zn3—Li5ix | 107.57 (11) | Li3xii—Zn5—Zn3xii | 0.000 (1) |
Zn5vi—Zn3—Li5ix | 107.57 (11) | Li3iv—Zn5—Zn2 | 107.57 (11) |
Li5iv—Zn3—Zn5ix | 107.57 (11) | Zn3iv—Zn5—Zn2 | 107.57 (11) |
Zn5iv—Zn3—Zn5ix | 107.57 (11) | Li3v—Zn5—Zn2 | 107.57 (11) |
Li5v—Zn3—Zn5ix | 107.57 (11) | Zn3v—Zn5—Zn2 | 107.57 (11) |
Zn5v—Zn3—Zn5ix | 107.57 (11) | Li3vi—Zn5—Zn2 | 107.57 (11) |
Li5vi—Zn3—Zn5ix | 107.57 (11) | Zn3vi—Zn5—Zn2 | 107.57 (11) |
Zn5vi—Zn3—Zn5ix | 107.57 (11) | Li3xii—Zn5—Zn2 | 180.000 (1) |
Li5ix—Zn3—Zn5ix | 0.0 | Zn3xii—Zn5—Zn2 | 180.000 (1) |
Li5iv—Zn3—Zn1vii | 69.92 (4) | Li3iv—Zn5—Li4v | 70.02 (6) |
Zn5iv—Zn3—Zn1vii | 69.92 (4) | Zn3iv—Zn5—Li4v | 70.02 (6) |
Li5v—Zn3—Zn1vii | 69.92 (4) | Li3v—Zn5—Li4v | 70.02 (6) |
Zn5v—Zn3—Zn1vii | 69.92 (4) | Zn3v—Zn5—Li4v | 70.02 (6) |
Li5vi—Zn3—Zn1vii | 177.41 (16) | Li3vi—Zn5—Li4v | 177.19 (18) |
Zn5vi—Zn3—Zn1vii | 177.41 (16) | Zn3vi—Zn5—Li4v | 177.19 (18) |
Li5ix—Zn3—Zn1vii | 69.84 (7) | Li3xii—Zn5—Li4v | 110.39 (11) |
Zn5ix—Zn3—Zn1vii | 69.84 (7) | Zn3xii—Zn5—Li4v | 110.39 (11) |
Li5iv—Zn3—Zn1 | 177.41 (16) | Zn2—Zn5—Li4v | 69.61 (11) |
Zn5iv—Zn3—Zn1 | 177.41 (16) | Li3iv—Zn5—Zn4v | 70.02 (6) |
Li5v—Zn3—Zn1 | 69.92 (4) | Zn3iv—Zn5—Zn4v | 70.02 (6) |
Zn5v—Zn3—Zn1 | 69.92 (4) | Li3v—Zn5—Zn4v | 70.02 (6) |
Li5vi—Zn3—Zn1 | 69.92 (4) | Zn3v—Zn5—Zn4v | 70.02 (6) |
Zn5vi—Zn3—Zn1 | 69.92 (4) | Li3vi—Zn5—Zn4v | 177.19 (18) |
Li5ix—Zn3—Zn1 | 69.84 (7) | Zn3vi—Zn5—Zn4v | 177.19 (18) |
Zn5ix—Zn3—Zn1 | 69.84 (7) | Li3xii—Zn5—Zn4v | 110.39 (11) |
Zn1vii—Zn3—Zn1 | 108.77 (7) | Zn3xii—Zn5—Zn4v | 110.39 (11) |
Li5iv—Zn3—Zn1viii | 69.92 (4) | Zn2—Zn5—Zn4v | 69.61 (11) |
Zn5iv—Zn3—Zn1viii | 69.92 (4) | Li4v—Zn5—Zn4v | 0.0 |
Li5v—Zn3—Zn1viii | 177.41 (16) | Li3iv—Zn5—Li4x | 177.19 (18) |
Zn5v—Zn3—Zn1viii | 177.41 (16) | Zn3iv—Zn5—Li4x | 177.19 (18) |
Li5vi—Zn3—Zn1viii | 69.92 (4) | Li3v—Zn5—Li4x | 70.02 (6) |
Zn5vi—Zn3—Zn1viii | 69.92 (4) | Zn3v—Zn5—Li4x | 70.02 (6) |
Li5ix—Zn3—Zn1viii | 69.84 (7) | Li3vi—Zn5—Li4x | 70.02 (6) |
Zn5ix—Zn3—Zn1viii | 69.84 (7) | Zn3vi—Zn5—Li4x | 70.02 (6) |
Zn1vii—Zn3—Zn1viii | 108.77 (7) | Li3xii—Zn5—Li4x | 110.39 (11) |
Zn1—Zn3—Zn1viii | 108.77 (7) | Zn3xii—Zn5—Li4x | 110.39 (11) |
Li5iv—Zn3—Zn2 | 72.43 (11) | Zn2—Zn5—Li4x | 69.61 (11) |
Zn5iv—Zn3—Zn2 | 72.43 (11) | Li4v—Zn5—Li4x | 108.54 (11) |
Li5v—Zn3—Zn2 | 72.43 (11) | Zn4v—Zn5—Li4x | 108.54 (11) |
Zn5v—Zn3—Zn2 | 72.43 (11) | | |
Symmetry codes: (i) −x, −y, −z; (ii) x, y−1, 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, z−1; (x) −x, −y, −z+1; (xi) x−1, y−1, z; (xii) x, y, z+1. |