| Literature DB >> 22346792 |
Andrij Stetskiv, Ivan Tarasiuk, Beata Rozdzynska-Kielbik, Igor Oshchapovsky, Volodymyr Pavlyuk.
Abstract
The new terbium (lithium zinc) distannide, TbLi(1-x)Zn(x)Sn(2) (x = 0.2) crystallizes in the ortho-rhom-bic CeNiSi(2) structure type with space group Cmcm and Pearson symbol oS16. Of the four independent 4c atom positions (m2m site symmetry), three are fully occupied by individual atoms (two by Sn and one by Tb atoms) and the fourth is occupied by Li and Zn atoms with a statistical distribution. The Tb coordination polyhedron is a 21-vertex pseudo-Frank-Kasper polyhedron. One Sn atom is enclosed in a tricapped trigonal prism, the second Sn atom is in a cubocta-hedron and the statistically distributed (Li,Zn) site is in a tetra-gonal anti-prism with one added atom. Electronic structure calculations were used for the elucidation of reasons for and the ability of mutual substitution of lithium and transition metals. Positive charge density was observed around the rare earth atom and the Li and Zn atoms, the negative charge density in the proximity of the Sn atoms.Entities:
Year: 2012 PMID: 22346792 PMCID: PMC3274839 DOI: 10.1107/S1600536812002103
Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN: 1600-5368
| TbLi0.8Zn0.2Sn2 | |
| Orthorhombic, | Mo |
| Hall symbol: -C 2c 2 | Cell parameters from 261 reflections |
| θ = 4.6–28.0° | |
| µ = 35.55 mm−1 | |
| Prism, metallic dark grey | |
| 0.08 × 0.04 × 0.02 mm |
| Oxford Diffraction Xcalibur3 CCD diffractometer | 261 independent reflections |
| Radiation source: fine-focus sealed tube | 190 reflections with |
| graphite | |
| Detector resolution: 0 pixels mm-1 | θmax = 28.0°, θmin = 4.6° |
| ω scans | |
| Absorption correction: analytical ( | |
| 1198 measured reflections |
| Refinement on | Primary atom site location: structure-invariant direct methods |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| (Δ/σ)max < 0.001 | |
| Δρmax = 2.15 e Å−3 | |
| 261 reflections | Δρmin = −2.64 e Å−3 |
| 20 parameters | Extinction correction: |
| 0 restraints | Extinction coefficient: 0.0039 (4) |
| 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 |
| Occ. (<1) | |||||
| Tb1 | 0.0000 | 0.39911 (5) | 0.2500 | 0.0156 (4) | |
| Sn1 | 0.0000 | 0.06101 (10) | 0.2500 | 0.0296 (6) | |
| Sn2 | 0.0000 | 0.75076 (8) | 0.2500 | 0.0274 (6) | |
| Zn | 0.0000 | 0.1960 (5) | 0.2500 | 0.022 (3) | 0.198 (11) |
| Li | 0.0000 | 0.1960 (5) | 0.2500 | 0.022 (3) | 0.80 |
| Tb1 | 0.0152 (5) | 0.0167 (5) | 0.0149 (6) | 0.000 | 0.000 | 0.000 |
| Sn1 | 0.0132 (8) | 0.0638 (16) | 0.0119 (9) | 0.000 | 0.000 | 0.000 |
| Sn2 | 0.0180 (8) | 0.0423 (14) | 0.0220 (10) | 0.000 | 0.000 | 0.000 |
| Zn | 0.019 (5) | 0.024 (5) | 0.022 (6) | 0.000 | 0.000 | 0.000 |
| Li | 0.019 (5) | 0.024 (5) | 0.022 (6) | 0.000 | 0.000 | 0.000 |
| Tb1—Sn1i | 3.2067 (6) | Sn2—Liviii | 2.392 (4) |
| Tb1—Sn1ii | 3.2067 (6) | Sn2—Znviii | 2.392 (4) |
| Tb1—Sn1iii | 3.2067 (6) | Sn2—Livii | 2.392 (4) |
| Tb1—Sn1iv | 3.2067 (6) | Sn2—Znvii | 2.392 (4) |
| Tb1—Sn2v | 3.4414 (13) | Sn2—Lixi | 2.427 (4) |
| Tb1—Sn2vi | 3.4414 (13) | Sn2—Znxi | 2.427 (4) |
| Tb1—Sn2vii | 3.4454 (14) | Sn2—Lixii | 2.427 (4) |
| Tb1—Sn2viii | 3.4454 (14) | Sn2—Znxii | 2.427 (4) |
| Tb1—Liii | 3.552 (4) | Sn2—Sn2xiii | 3.1282 (4) |
| Tb1—Znii | 3.552 (4) | Sn2—Sn2xiv | 3.1282 (4) |
| Tb1—Lii | 3.552 (4) | Sn2—Sn2xv | 3.1282 (4) |
| Tb1—Zni | 3.552 (4) | Sn2—Sn2xvi | 3.1282 (4) |
| Sn1—Zn | 2.389 (9) | Zn—Sn2viii | 2.392 (4) |
| Sn1—Sn1ix | 3.082 (3) | Zn—Sn2vii | 2.392 (4) |
| Sn1—Sn1x | 3.082 (3) | Zn—Sn2vi | 2.427 (4) |
| Sn1—Tb1i | 3.2067 (6) | Zn—Sn2v | 2.427 (4) |
| Sn1—Tb1ii | 3.2067 (6) | Zn—Tb1ii | 3.552 (4) |
| Sn1—Tb1iv | 3.2067 (6) | Zn—Tb1i | 3.552 (4) |
| Sn1—Tb1iii | 3.2067 (6) | Zn—Tb1iii | 3.552 (4) |
| Sn1—Tb1v | 3.6277 (15) | Zn—Tb1iv | 3.552 (4) |
| Sn1—Tb1vi | 3.6277 (15) | ||
| Sn1i—Tb1—Sn1ii | 154.57 (8) | Liviii—Sn2—Znviii | 0.0 |
| Sn1i—Tb1—Sn1iii | 87.86 (2) | Liviii—Sn2—Livii | 133.6 (4) |
| Sn1ii—Tb1—Sn1iii | 86.59 (2) | Znviii—Sn2—Livii | 133.6 (4) |
| Sn1i—Tb1—Sn1iv | 86.59 (2) | Liviii—Sn2—Znvii | 133.6 (4) |
| Sn1ii—Tb1—Sn1iv | 87.86 (2) | Znviii—Sn2—Znvii | 133.6 (4) |
| Sn1iii—Tb1—Sn1iv | 154.57 (8) | Livii—Sn2—Znvii | 0.0 (4) |
| Sn1i—Tb1—Sn2v | 128.06 (4) | Liviii—Sn2—Lixi | 99.05 (15) |
| Sn1ii—Tb1—Sn2v | 73.71 (3) | Znviii—Sn2—Lixi | 99.05 (15) |
| Sn1iii—Tb1—Sn2v | 73.71 (3) | Livii—Sn2—Lixi | 99.05 (15) |
| Sn1iv—Tb1—Sn2v | 128.06 (4) | Znvii—Sn2—Lixi | 99.05 (15) |
| Sn1i—Tb1—Sn2vi | 73.71 (3) | Liviii—Sn2—Znxi | 99.05 (15) |
| Sn1ii—Tb1—Sn2vi | 128.06 (4) | Znviii—Sn2—Znxi | 99.05 (15) |
| Sn1iii—Tb1—Sn2vi | 128.06 (4) | Livii—Sn2—Znxi | 99.05 (15) |
| Sn1iv—Tb1—Sn2vi | 73.71 (3) | Znvii—Sn2—Znxi | 99.05 (15) |
| Sn2v—Tb1—Sn2vi | 80.55 (4) | Lixi—Sn2—Znxi | 0.0 |
| Sn1i—Tb1—Sn2vii | 127.38 (4) | Liviii—Sn2—Lixii | 99.05 (15) |
| Sn1ii—Tb1—Sn2vii | 74.44 (3) | Znviii—Sn2—Lixii | 99.05 (15) |
| Sn1iii—Tb1—Sn2vii | 127.38 (4) | Livii—Sn2—Lixii | 99.05 (15) |
| Sn1iv—Tb1—Sn2vii | 74.44 (3) | Znvii—Sn2—Lixii | 99.05 (15) |
| Sn2v—Tb1—Sn2vii | 54.030 (13) | Lixi—Sn2—Lixii | 132.9 (4) |
| Sn2vi—Tb1—Sn2vii | 54.030 (13) | Znxi—Sn2—Lixii | 132.9 (4) |
| Sn1i—Tb1—Sn2viii | 74.44 (3) | Liviii—Sn2—Znxii | 99.05 (15) |
| Sn1ii—Tb1—Sn2viii | 127.38 (4) | Znviii—Sn2—Znxii | 99.05 (15) |
| Sn1iii—Tb1—Sn2viii | 74.44 (3) | Livii—Sn2—Znxii | 99.05 (15) |
| Sn1iv—Tb1—Sn2viii | 127.38 (4) | Znvii—Sn2—Znxii | 99.05 (15) |
| Sn2v—Tb1—Sn2viii | 54.030 (13) | Lixi—Sn2—Znxii | 132.9 (4) |
| Sn2vi—Tb1—Sn2viii | 54.030 (13) | Znxi—Sn2—Znxii | 132.9 (4) |
| Sn2vii—Tb1—Sn2viii | 79.32 (4) | Lixii—Sn2—Znxii | 0.0 (4) |
| Sn1i—Tb1—Liii | 164.43 (14) | Liviii—Sn2—Sn2xiii | 130.50 (8) |
| Sn1ii—Tb1—Liii | 41.00 (13) | Znviii—Sn2—Sn2xiii | 130.50 (8) |
| Sn1iii—Tb1—Liii | 95.41 (3) | Livii—Sn2—Sn2xiii | 50.01 (8) |
| Sn1iv—Tb1—Liii | 96.57 (3) | Znvii—Sn2—Sn2xiii | 50.01 (8) |
| Sn2v—Tb1—Liii | 39.97 (9) | Lixi—Sn2—Sn2xiii | 49.05 (7) |
| Sn2vi—Tb1—Liii | 92.49 (12) | Znxi—Sn2—Sn2xiii | 49.05 (7) |
| Sn2vii—Tb1—Liii | 40.55 (9) | Lixii—Sn2—Sn2xiii | 130.43 (9) |
| Sn2viii—Tb1—Liii | 91.74 (12) | Znxii—Sn2—Sn2xiii | 130.43 (9) |
| Sn1i—Tb1—Znii | 164.43 (14) | Liviii—Sn2—Sn2xiv | 50.01 (8) |
| Sn1ii—Tb1—Znii | 41.00 (13) | Znviii—Sn2—Sn2xiv | 50.01 (8) |
| Sn1iii—Tb1—Znii | 95.41 (3) | Livii—Sn2—Sn2xiv | 130.50 (8) |
| Sn1iv—Tb1—Znii | 96.57 (3) | Znvii—Sn2—Sn2xiv | 130.50 (8) |
| Sn2v—Tb1—Znii | 39.97 (9) | Lixi—Sn2—Sn2xiv | 130.43 (9) |
| Sn2vi—Tb1—Znii | 92.49 (12) | Znxi—Sn2—Sn2xiv | 130.43 (9) |
| Sn2vii—Tb1—Znii | 40.55 (9) | Lixii—Sn2—Sn2xiv | 49.05 (7) |
| Sn2viii—Tb1—Znii | 91.74 (12) | Znxii—Sn2—Sn2xiv | 49.05 (7) |
| Liii—Tb1—Znii | 0.0 (3) | Sn2xiii—Sn2—Sn2xiv | 179.01 (11) |
| Sn1i—Tb1—Lii | 41.00 (13) | Liviii—Sn2—Sn2xv | 50.01 (8) |
| Sn1ii—Tb1—Lii | 164.43 (14) | Znviii—Sn2—Sn2xv | 50.01 (8) |
| Sn1iii—Tb1—Lii | 96.57 (3) | Livii—Sn2—Sn2xv | 130.50 (8) |
| Sn1iv—Tb1—Lii | 95.41 (3) | Znvii—Sn2—Sn2xv | 130.50 (8) |
| Sn2v—Tb1—Lii | 92.49 (12) | Lixi—Sn2—Sn2xv | 49.05 (7) |
| Sn2vi—Tb1—Lii | 39.97 (9) | Znxi—Sn2—Sn2xv | 49.05 (7) |
| Sn2vii—Tb1—Lii | 91.74 (12) | Lixii—Sn2—Sn2xv | 130.43 (9) |
| Sn2viii—Tb1—Lii | 40.55 (9) | Znxii—Sn2—Sn2xv | 130.43 (9) |
| Liii—Tb1—Lii | 123.4 (3) | Sn2xiii—Sn2—Sn2xv | 89.326 (13) |
| Znii—Tb1—Lii | 123.4 (3) | Sn2xiv—Sn2—Sn2xv | 90.665 (13) |
| Sn1i—Tb1—Zni | 41.00 (13) | Liviii—Sn2—Sn2xvi | 130.50 (8) |
| Sn1ii—Tb1—Zni | 164.43 (14) | Znviii—Sn2—Sn2xvi | 130.50 (8) |
| Sn1iii—Tb1—Zni | 96.57 (3) | Livii—Sn2—Sn2xvi | 50.01 (8) |
| Sn1iv—Tb1—Zni | 95.41 (3) | Znvii—Sn2—Sn2xvi | 50.01 (8) |
| Sn2v—Tb1—Zni | 92.49 (12) | Lixi—Sn2—Sn2xvi | 130.43 (9) |
| Sn2vi—Tb1—Zni | 39.97 (9) | Znxi—Sn2—Sn2xvi | 130.43 (9) |
| Sn2vii—Tb1—Zni | 91.74 (12) | Lixii—Sn2—Sn2xvi | 49.05 (7) |
| Sn2viii—Tb1—Zni | 40.55 (9) | Znxii—Sn2—Sn2xvi | 49.05 (7) |
| Liii—Tb1—Zni | 123.4 (3) | Sn2xiii—Sn2—Sn2xvi | 90.665 (13) |
| Znii—Tb1—Zni | 123.4 (3) | Sn2xiv—Sn2—Sn2xvi | 89.326 (13) |
| Lii—Tb1—Zni | 0.0 (3) | Sn2xv—Sn2—Sn2xvi | 179.01 (11) |
| Zn—Sn1—Sn1ix | 134.48 (5) | Sn1—Zn—Sn2viii | 113.2 (2) |
| Zn—Sn1—Sn1x | 134.48 (5) | Sn1—Zn—Sn2vii | 113.2 (2) |
| Sn1ix—Sn1—Sn1x | 91.03 (10) | Sn2viii—Zn—Sn2vii | 133.6 (4) |
| Zn—Sn1—Tb1i | 77.28 (4) | Sn1—Zn—Sn2vi | 113.5 (2) |
| Sn1ix—Sn1—Tb1i | 130.05 (5) | Sn2viii—Zn—Sn2vi | 80.95 (15) |
| Sn1x—Sn1—Tb1i | 70.427 (15) | Sn2vii—Zn—Sn2vi | 80.95 (15) |
| Zn—Sn1—Tb1ii | 77.28 (4) | Sn1—Zn—Sn2v | 113.5 (2) |
| Sn1ix—Sn1—Tb1ii | 70.427 (15) | Sn2viii—Zn—Sn2v | 80.95 (15) |
| Sn1x—Sn1—Tb1ii | 130.05 (5) | Sn2vii—Zn—Sn2v | 80.95 (15) |
| Tb1i—Sn1—Tb1ii | 154.57 (8) | Sn2vi—Zn—Sn2v | 132.9 (4) |
| Zn—Sn1—Tb1iv | 77.28 (4) | Sn1—Zn—Tb1ii | 61.72 (13) |
| Sn1ix—Sn1—Tb1iv | 70.427 (15) | Sn2viii—Zn—Tb1ii | 139.08 (5) |
| Sn1x—Sn1—Tb1iv | 130.05 (5) | Sn2vii—Zn—Tb1ii | 67.52 (6) |
| Tb1i—Sn1—Tb1iv | 86.59 (2) | Sn2vi—Zn—Tb1ii | 139.77 (5) |
| Tb1ii—Sn1—Tb1iv | 87.86 (2) | Sn2v—Zn—Tb1ii | 67.36 (6) |
| Zn—Sn1—Tb1iii | 77.28 (4) | Sn1—Zn—Tb1i | 61.72 (13) |
| Sn1ix—Sn1—Tb1iii | 130.05 (5) | Sn2viii—Zn—Tb1i | 67.52 (6) |
| Sn1x—Sn1—Tb1iii | 70.427 (15) | Sn2vii—Zn—Tb1i | 139.08 (5) |
| Tb1i—Sn1—Tb1iii | 87.86 (2) | Sn2vi—Zn—Tb1i | 67.36 (6) |
| Tb1ii—Sn1—Tb1iii | 86.59 (2) | Sn2v—Zn—Tb1i | 139.77 (5) |
| Tb1iv—Sn1—Tb1iii | 154.57 (8) | Tb1ii—Zn—Tb1i | 123.4 (3) |
| Zn—Sn1—Tb1v | 142.173 (19) | Sn1—Zn—Tb1iii | 61.72 (13) |
| Sn1ix—Sn1—Tb1v | 56.40 (4) | Sn2viii—Zn—Tb1iii | 67.52 (6) |
| Sn1x—Sn1—Tb1v | 56.40 (4) | Sn2vii—Zn—Tb1iii | 139.08 (5) |
| Tb1i—Sn1—Tb1v | 126.82 (4) | Sn2vi—Zn—Tb1iii | 139.77 (5) |
| Tb1ii—Sn1—Tb1v | 75.43 (3) | Sn2v—Zn—Tb1iii | 67.36 (6) |
| Tb1iv—Sn1—Tb1v | 126.82 (4) | Tb1ii—Zn—Tb1iii | 76.49 (11) |
| Tb1iii—Sn1—Tb1v | 75.43 (3) | Tb1i—Zn—Tb1iii | 77.56 (11) |
| Zn—Sn1—Tb1vi | 142.173 (19) | Sn1—Zn—Tb1iv | 61.72 (13) |
| Sn1ix—Sn1—Tb1vi | 56.40 (4) | Sn2viii—Zn—Tb1iv | 139.08 (5) |
| Sn1x—Sn1—Tb1vi | 56.40 (4) | Sn2vii—Zn—Tb1iv | 67.52 (6) |
| Tb1i—Sn1—Tb1vi | 75.43 (3) | Sn2vi—Zn—Tb1iv | 67.36 (6) |
| Tb1ii—Sn1—Tb1vi | 126.82 (4) | Sn2v—Zn—Tb1iv | 139.77 (5) |
| Tb1iv—Sn1—Tb1vi | 75.43 (3) | Tb1ii—Zn—Tb1iv | 77.56 (11) |
| Tb1iii—Sn1—Tb1vi | 126.82 (4) | Tb1i—Zn—Tb1iv | 76.49 (11) |
| Tb1v—Sn1—Tb1vi | 75.65 (4) | Tb1iii—Zn—Tb1iv | 123.4 (3) |