Literature DB >> 22346792

Terbium (lithium zinc) distannide, TbLi(1-x)Zn(x)Sn(2) (x = 0.2).

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


Related literature

For general background, see: Andersen et al. (1986 ▶); Pavlyuk et al. (2009 ▶). For related structures, see: Pavlyuk & Bodak (1992a ▶,b ▶); Pavlyuk et al. (1991 ▶, 1993 ▶). For isotypic structures, see: Pavlyuk et al. (1989 ▶).

Experimental

Crystal data

TbLi0.8Zn0.2Sn2 M = 414.85 Orthorhombic, a = 4.4495 (7) Å b = 17.699 (3) Å c = 4.3978 (7) Å V = 346.33 (9) Å3 Z = 4 Mo Kα radiation μ = 35.55 mm−1 T = 293 K 0.08 × 0.04 × 0.02 mm

Data collection

Oxford Diffraction Xcalibur3 CCD diffractometer Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008 ▶) T min = 0.344, T max = 0.658 1198 measured reflections 261 independent reflections 190 reflections with I > 2σ(I) R int = 0.041

Refinement

R[F 2 > 2σ(F 2)] = 0.027 wR(F 2) = 0.066 S = 1.19 261 reflections 20 parameters Δρmax = 2.15 e Å−3 Δρmin = −2.64 e Å−3 Data collection: CrysAlis CCD (Oxford Diffraction, 2008 ▶); cell refinement: CrysAlis CCD; 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. Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812002103/fi2120sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812002103/fi2120Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
TbLi0.8Zn0.2Sn2F(000) = 693.6
Mr = 414.85Dx = 7.956 Mg m3
Orthorhombic, CmcmMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2c 2Cell parameters from 261 reflections
a = 4.4495 (7) Åθ = 4.6–28.0°
b = 17.699 (3) ŵ = 35.55 mm1
c = 4.3978 (7) ÅT = 293 K
V = 346.33 (9) Å3Prism, metallic dark grey
Z = 40.08 × 0.04 × 0.02 mm
Oxford Diffraction Xcalibur3 CCD diffractometer261 independent reflections
Radiation source: fine-focus sealed tube190 reflections with I > 2σ(I)
graphiteRint = 0.041
Detector resolution: 0 pixels mm-1θmax = 28.0°, θmin = 4.6°
ω scansh = −5→5
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008)k = −17→23
Tmin = 0.344, Tmax = 0.658l = −5→5
1198 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027w = 1/[σ2(Fo2) + (0.0272P)2 + 2.6711P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.066(Δ/σ)max < 0.001
S = 1.19Δρmax = 2.15 e Å3
261 reflectionsΔρmin = −2.64 e Å3
20 parametersExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction 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 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.
xyzUiso*/UeqOcc. (<1)
Tb10.00000.39911 (5)0.25000.0156 (4)
Sn10.00000.06101 (10)0.25000.0296 (6)
Sn20.00000.75076 (8)0.25000.0274 (6)
Zn0.00000.1960 (5)0.25000.022 (3)0.198 (11)
Li0.00000.1960 (5)0.25000.022 (3)0.80
U11U22U33U12U13U23
Tb10.0152 (5)0.0167 (5)0.0149 (6)0.0000.0000.000
Sn10.0132 (8)0.0638 (16)0.0119 (9)0.0000.0000.000
Sn20.0180 (8)0.0423 (14)0.0220 (10)0.0000.0000.000
Zn0.019 (5)0.024 (5)0.022 (6)0.0000.0000.000
Li0.019 (5)0.024 (5)0.022 (6)0.0000.0000.000
Tb1—Sn1i3.2067 (6)Sn2—Liviii2.392 (4)
Tb1—Sn1ii3.2067 (6)Sn2—Znviii2.392 (4)
Tb1—Sn1iii3.2067 (6)Sn2—Livii2.392 (4)
Tb1—Sn1iv3.2067 (6)Sn2—Znvii2.392 (4)
Tb1—Sn2v3.4414 (13)Sn2—Lixi2.427 (4)
Tb1—Sn2vi3.4414 (13)Sn2—Znxi2.427 (4)
Tb1—Sn2vii3.4454 (14)Sn2—Lixii2.427 (4)
Tb1—Sn2viii3.4454 (14)Sn2—Znxii2.427 (4)
Tb1—Liii3.552 (4)Sn2—Sn2xiii3.1282 (4)
Tb1—Znii3.552 (4)Sn2—Sn2xiv3.1282 (4)
Tb1—Lii3.552 (4)Sn2—Sn2xv3.1282 (4)
Tb1—Zni3.552 (4)Sn2—Sn2xvi3.1282 (4)
Sn1—Zn2.389 (9)Zn—Sn2viii2.392 (4)
Sn1—Sn1ix3.082 (3)Zn—Sn2vii2.392 (4)
Sn1—Sn1x3.082 (3)Zn—Sn2vi2.427 (4)
Sn1—Tb1i3.2067 (6)Zn—Sn2v2.427 (4)
Sn1—Tb1ii3.2067 (6)Zn—Tb1ii3.552 (4)
Sn1—Tb1iv3.2067 (6)Zn—Tb1i3.552 (4)
Sn1—Tb1iii3.2067 (6)Zn—Tb1iii3.552 (4)
Sn1—Tb1v3.6277 (15)Zn—Tb1iv3.552 (4)
Sn1—Tb1vi3.6277 (15)
Sn1i—Tb1—Sn1ii154.57 (8)Liviii—Sn2—Znviii0.0
Sn1i—Tb1—Sn1iii87.86 (2)Liviii—Sn2—Livii133.6 (4)
Sn1ii—Tb1—Sn1iii86.59 (2)Znviii—Sn2—Livii133.6 (4)
Sn1i—Tb1—Sn1iv86.59 (2)Liviii—Sn2—Znvii133.6 (4)
Sn1ii—Tb1—Sn1iv87.86 (2)Znviii—Sn2—Znvii133.6 (4)
Sn1iii—Tb1—Sn1iv154.57 (8)Livii—Sn2—Znvii0.0 (4)
Sn1i—Tb1—Sn2v128.06 (4)Liviii—Sn2—Lixi99.05 (15)
Sn1ii—Tb1—Sn2v73.71 (3)Znviii—Sn2—Lixi99.05 (15)
Sn1iii—Tb1—Sn2v73.71 (3)Livii—Sn2—Lixi99.05 (15)
Sn1iv—Tb1—Sn2v128.06 (4)Znvii—Sn2—Lixi99.05 (15)
Sn1i—Tb1—Sn2vi73.71 (3)Liviii—Sn2—Znxi99.05 (15)
Sn1ii—Tb1—Sn2vi128.06 (4)Znviii—Sn2—Znxi99.05 (15)
Sn1iii—Tb1—Sn2vi128.06 (4)Livii—Sn2—Znxi99.05 (15)
Sn1iv—Tb1—Sn2vi73.71 (3)Znvii—Sn2—Znxi99.05 (15)
Sn2v—Tb1—Sn2vi80.55 (4)Lixi—Sn2—Znxi0.0
Sn1i—Tb1—Sn2vii127.38 (4)Liviii—Sn2—Lixii99.05 (15)
Sn1ii—Tb1—Sn2vii74.44 (3)Znviii—Sn2—Lixii99.05 (15)
Sn1iii—Tb1—Sn2vii127.38 (4)Livii—Sn2—Lixii99.05 (15)
Sn1iv—Tb1—Sn2vii74.44 (3)Znvii—Sn2—Lixii99.05 (15)
Sn2v—Tb1—Sn2vii54.030 (13)Lixi—Sn2—Lixii132.9 (4)
Sn2vi—Tb1—Sn2vii54.030 (13)Znxi—Sn2—Lixii132.9 (4)
Sn1i—Tb1—Sn2viii74.44 (3)Liviii—Sn2—Znxii99.05 (15)
Sn1ii—Tb1—Sn2viii127.38 (4)Znviii—Sn2—Znxii99.05 (15)
Sn1iii—Tb1—Sn2viii74.44 (3)Livii—Sn2—Znxii99.05 (15)
Sn1iv—Tb1—Sn2viii127.38 (4)Znvii—Sn2—Znxii99.05 (15)
Sn2v—Tb1—Sn2viii54.030 (13)Lixi—Sn2—Znxii132.9 (4)
Sn2vi—Tb1—Sn2viii54.030 (13)Znxi—Sn2—Znxii132.9 (4)
Sn2vii—Tb1—Sn2viii79.32 (4)Lixii—Sn2—Znxii0.0 (4)
Sn1i—Tb1—Liii164.43 (14)Liviii—Sn2—Sn2xiii130.50 (8)
Sn1ii—Tb1—Liii41.00 (13)Znviii—Sn2—Sn2xiii130.50 (8)
Sn1iii—Tb1—Liii95.41 (3)Livii—Sn2—Sn2xiii50.01 (8)
Sn1iv—Tb1—Liii96.57 (3)Znvii—Sn2—Sn2xiii50.01 (8)
Sn2v—Tb1—Liii39.97 (9)Lixi—Sn2—Sn2xiii49.05 (7)
Sn2vi—Tb1—Liii92.49 (12)Znxi—Sn2—Sn2xiii49.05 (7)
Sn2vii—Tb1—Liii40.55 (9)Lixii—Sn2—Sn2xiii130.43 (9)
Sn2viii—Tb1—Liii91.74 (12)Znxii—Sn2—Sn2xiii130.43 (9)
Sn1i—Tb1—Znii164.43 (14)Liviii—Sn2—Sn2xiv50.01 (8)
Sn1ii—Tb1—Znii41.00 (13)Znviii—Sn2—Sn2xiv50.01 (8)
Sn1iii—Tb1—Znii95.41 (3)Livii—Sn2—Sn2xiv130.50 (8)
Sn1iv—Tb1—Znii96.57 (3)Znvii—Sn2—Sn2xiv130.50 (8)
Sn2v—Tb1—Znii39.97 (9)Lixi—Sn2—Sn2xiv130.43 (9)
Sn2vi—Tb1—Znii92.49 (12)Znxi—Sn2—Sn2xiv130.43 (9)
Sn2vii—Tb1—Znii40.55 (9)Lixii—Sn2—Sn2xiv49.05 (7)
Sn2viii—Tb1—Znii91.74 (12)Znxii—Sn2—Sn2xiv49.05 (7)
Liii—Tb1—Znii0.0 (3)Sn2xiii—Sn2—Sn2xiv179.01 (11)
Sn1i—Tb1—Lii41.00 (13)Liviii—Sn2—Sn2xv50.01 (8)
Sn1ii—Tb1—Lii164.43 (14)Znviii—Sn2—Sn2xv50.01 (8)
Sn1iii—Tb1—Lii96.57 (3)Livii—Sn2—Sn2xv130.50 (8)
Sn1iv—Tb1—Lii95.41 (3)Znvii—Sn2—Sn2xv130.50 (8)
Sn2v—Tb1—Lii92.49 (12)Lixi—Sn2—Sn2xv49.05 (7)
Sn2vi—Tb1—Lii39.97 (9)Znxi—Sn2—Sn2xv49.05 (7)
Sn2vii—Tb1—Lii91.74 (12)Lixii—Sn2—Sn2xv130.43 (9)
Sn2viii—Tb1—Lii40.55 (9)Znxii—Sn2—Sn2xv130.43 (9)
Liii—Tb1—Lii123.4 (3)Sn2xiii—Sn2—Sn2xv89.326 (13)
Znii—Tb1—Lii123.4 (3)Sn2xiv—Sn2—Sn2xv90.665 (13)
Sn1i—Tb1—Zni41.00 (13)Liviii—Sn2—Sn2xvi130.50 (8)
Sn1ii—Tb1—Zni164.43 (14)Znviii—Sn2—Sn2xvi130.50 (8)
Sn1iii—Tb1—Zni96.57 (3)Livii—Sn2—Sn2xvi50.01 (8)
Sn1iv—Tb1—Zni95.41 (3)Znvii—Sn2—Sn2xvi50.01 (8)
Sn2v—Tb1—Zni92.49 (12)Lixi—Sn2—Sn2xvi130.43 (9)
Sn2vi—Tb1—Zni39.97 (9)Znxi—Sn2—Sn2xvi130.43 (9)
Sn2vii—Tb1—Zni91.74 (12)Lixii—Sn2—Sn2xvi49.05 (7)
Sn2viii—Tb1—Zni40.55 (9)Znxii—Sn2—Sn2xvi49.05 (7)
Liii—Tb1—Zni123.4 (3)Sn2xiii—Sn2—Sn2xvi90.665 (13)
Znii—Tb1—Zni123.4 (3)Sn2xiv—Sn2—Sn2xvi89.326 (13)
Lii—Tb1—Zni0.0 (3)Sn2xv—Sn2—Sn2xvi179.01 (11)
Zn—Sn1—Sn1ix134.48 (5)Sn1—Zn—Sn2viii113.2 (2)
Zn—Sn1—Sn1x134.48 (5)Sn1—Zn—Sn2vii113.2 (2)
Sn1ix—Sn1—Sn1x91.03 (10)Sn2viii—Zn—Sn2vii133.6 (4)
Zn—Sn1—Tb1i77.28 (4)Sn1—Zn—Sn2vi113.5 (2)
Sn1ix—Sn1—Tb1i130.05 (5)Sn2viii—Zn—Sn2vi80.95 (15)
Sn1x—Sn1—Tb1i70.427 (15)Sn2vii—Zn—Sn2vi80.95 (15)
Zn—Sn1—Tb1ii77.28 (4)Sn1—Zn—Sn2v113.5 (2)
Sn1ix—Sn1—Tb1ii70.427 (15)Sn2viii—Zn—Sn2v80.95 (15)
Sn1x—Sn1—Tb1ii130.05 (5)Sn2vii—Zn—Sn2v80.95 (15)
Tb1i—Sn1—Tb1ii154.57 (8)Sn2vi—Zn—Sn2v132.9 (4)
Zn—Sn1—Tb1iv77.28 (4)Sn1—Zn—Tb1ii61.72 (13)
Sn1ix—Sn1—Tb1iv70.427 (15)Sn2viii—Zn—Tb1ii139.08 (5)
Sn1x—Sn1—Tb1iv130.05 (5)Sn2vii—Zn—Tb1ii67.52 (6)
Tb1i—Sn1—Tb1iv86.59 (2)Sn2vi—Zn—Tb1ii139.77 (5)
Tb1ii—Sn1—Tb1iv87.86 (2)Sn2v—Zn—Tb1ii67.36 (6)
Zn—Sn1—Tb1iii77.28 (4)Sn1—Zn—Tb1i61.72 (13)
Sn1ix—Sn1—Tb1iii130.05 (5)Sn2viii—Zn—Tb1i67.52 (6)
Sn1x—Sn1—Tb1iii70.427 (15)Sn2vii—Zn—Tb1i139.08 (5)
Tb1i—Sn1—Tb1iii87.86 (2)Sn2vi—Zn—Tb1i67.36 (6)
Tb1ii—Sn1—Tb1iii86.59 (2)Sn2v—Zn—Tb1i139.77 (5)
Tb1iv—Sn1—Tb1iii154.57 (8)Tb1ii—Zn—Tb1i123.4 (3)
Zn—Sn1—Tb1v142.173 (19)Sn1—Zn—Tb1iii61.72 (13)
Sn1ix—Sn1—Tb1v56.40 (4)Sn2viii—Zn—Tb1iii67.52 (6)
Sn1x—Sn1—Tb1v56.40 (4)Sn2vii—Zn—Tb1iii139.08 (5)
Tb1i—Sn1—Tb1v126.82 (4)Sn2vi—Zn—Tb1iii139.77 (5)
Tb1ii—Sn1—Tb1v75.43 (3)Sn2v—Zn—Tb1iii67.36 (6)
Tb1iv—Sn1—Tb1v126.82 (4)Tb1ii—Zn—Tb1iii76.49 (11)
Tb1iii—Sn1—Tb1v75.43 (3)Tb1i—Zn—Tb1iii77.56 (11)
Zn—Sn1—Tb1vi142.173 (19)Sn1—Zn—Tb1iv61.72 (13)
Sn1ix—Sn1—Tb1vi56.40 (4)Sn2viii—Zn—Tb1iv139.08 (5)
Sn1x—Sn1—Tb1vi56.40 (4)Sn2vii—Zn—Tb1iv67.52 (6)
Tb1i—Sn1—Tb1vi75.43 (3)Sn2vi—Zn—Tb1iv67.36 (6)
Tb1ii—Sn1—Tb1vi126.82 (4)Sn2v—Zn—Tb1iv139.77 (5)
Tb1iv—Sn1—Tb1vi75.43 (3)Tb1ii—Zn—Tb1iv77.56 (11)
Tb1iii—Sn1—Tb1vi126.82 (4)Tb1i—Zn—Tb1iv76.49 (11)
Tb1v—Sn1—Tb1vi75.65 (4)Tb1iii—Zn—Tb1iv123.4 (3)
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