Literature DB >> 22219726

Penta-terbium lithium tris-tannide, Tb(5)LiSn(3).

Andrij Stetskiv, Ivan Tarasiuk, Renata Misztal, Volodymyr Pavlyuk.

Abstract

The new ternary phase penta-terbium lithium tris-tannide, Tb(5)LiSn(3), crystallizes in the hexa-gonal Hf(5)CuSn(3) structure type, which is a 'filled' version of the binary RE(5)Sn(3) phases (Mn(5)Si(3)-type) (RE is rare earth). The asymmetric unit contains two Tb sites (site symmetries 3.2 and m2m), one Li site (site symmetry [Formula: see text].m) and one Sn site (site symmetry m2m). The 14-vertex Frank-Kasper polyhedra are typical for Li and Tb atoms. The environment of the Sn atom is a pseudo-Frank-Kasper polyhedron with a coordination number of 13 for the tin atom. One of the Tb atoms is enclosed in a 17-vertex polyhedron. The metallic type of bonding was indicated by an analysis of the inter-atomic distances.

Entities: Chemical Disease Gene

Year: 2011 PMID： 22219726 PMCID： PMC3246906 DOI： 10.1107/S1600536811041328

Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN： 1600-5368

Related literature

For the Hf5CuSn3 structure type, see: Rieger & Parthé (1965 ▶). For related structures, see: Pavlyuk & Bodak (1992a ▶,b ▶); Pavlyuk et al. (1989 ▶, 1991 ▶, 1993 ▶). For the magnetic properties of related compounds, see: Tran et al. (2008 ▶).

Experimental

Crystal data

Tb5LiSn3 M = 1157.72 Hexagonal, a = 9.0122 (14) Å c = 6.5744 (13) Å V = 462.4 (2) Å3 Z = 2 Mo Kα radiation μ = 45.56 mm−1 T = 293 K 0.07 × 0.05 × 0.03 mm

Data collection

Oxford Diffraction Xcalibur3 CCD diffractometer Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008 ▶) T min = 0.322, T max = 0.657 1907 measured reflections 216 independent reflections 207 reflections with I > 2σ(I) R int = 0.021

Refinement

R[F 2 > 2σ(F 2)] = 0.021 wR(F 2) = 0.066 S = 1.33 216 reflections 14 parameters Δρmax = 1.08 e Å−3 Δρmin = −1.47 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/S1600536811041328/ff2031sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811041328/ff2031Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Tb₅LiSn₃	D_x = 8.315 Mg m⁻³
M_r = 1157.72	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P6₃/mcm	Cell parameters from 1907 reflections
Hall symbol: -P 6c 2	θ = 2.6–27.4°
a = 9.0122 (14) Å	µ = 45.56 mm⁻¹
c = 6.5744 (13) Å	T = 293 K
V = 462.4 (2) Å³	Prism, metallic dark grey
Z = 2	0.07 × 0.05 × 0.03 mm
F(000) = 956

Oxford Diffraction Xcalibur3 CCD diffractometer	216 independent reflections
Radiation source: fine-focus sealed tube	207 reflections with I > 2σ(I)
graphite	R_int = 0.021
Detector resolution: 0 pixels mm^-1	θ_max = 27.4°, θ_min = 2.6°
ω scans	h = −11→11
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008)	k = −11→11
T_min = 0.322, T_max = 0.657	l = 0→8
1907 measured reflections

Refinement on F²	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F² > 2σ(F²)] = 0.021	Secondary atom site location: difference Fourier map
wR(F²) = 0.066	w = 1/[σ²(F_o²) + (0.0268P)² + 3.977P] where P = (F_o² + 2F_c²)/3
S = 1.33	(Δ/σ)_max < 0.001
216 reflections	Δρ_max = 1.08 e Å⁻³
14 parameters	Δρ_min = −1.47 e Å⁻³

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.

	x	y	z	U_iso*/U_eq
Tb1	0.25088 (10)	0.0000	0.2500	0.0479 (3)
Tb2	0.3333	0.6667	0.0000	0.0535 (3)
Sn3	0.60694 (14)	0.0000	0.2500	0.0493 (4)
Li4	0.0000	0.0000	0.0000	0.055 (13)

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Tb1	0.0478 (4)	0.0481 (5)	0.0479 (5)	0.0241 (3)	0.000	0.000
Tb2	0.0536 (4)	0.0536 (4)	0.0532 (6)	0.0268 (2)	0.000	0.000
Sn3	0.0491 (5)	0.0493 (7)	0.0496 (6)	0.0247 (4)	0.000	0.000
Li4	0.07 (2)	0.07 (2)	0.03 (2)	0.033 (11)	0.000	0.000

Tb1—Li4	2.7952 (8)	Tb2—Tb1^xii	3.8093 (7)
Tb1—Li4ⁱ	2.7952 (8)	Tb2—Tb1^xi	3.8093 (7)
Tb1—Sn3ⁱⁱ	3.1066 (11)	Tb2—Tb1^xiii	3.8093 (8)
Tb1—Sn3ⁱⁱⁱ	3.1066 (11)	Tb2—Tb1^ix	3.8093 (7)
Tb1—Sn3	3.2090 (16)	Sn3—Tb1^xvii	3.1066 (11)
Tb1—Sn3^iv	3.5281 (8)	Sn3—Tb1^xviii	3.1066 (11)
Tb1—Sn3^v	3.5281 (8)	Sn3—Tb2^vii	3.2247 (6)
Tb1—Tb2^vi	3.8093 (7)	Sn3—Tb2^vi	3.2247 (6)
Tb1—Tb2^vii	3.8093 (7)	Sn3—Tb2^ix	3.2247 (6)
Tb1—Tb2^viii	3.8093 (7)	Sn3—Tb2^viii	3.2247 (6)
Tb1—Tb2^ix	3.8093 (7)	Sn3—Tb1^iv	3.5281 (8)
Tb1—Tb1^x	3.9161 (17)	Sn3—Tb1^v	3.5281 (8)
Tb2—Sn3^xi	3.2247 (6)	Li4—Tb1^xix	2.7952 (8)
Tb2—Sn3^xii	3.2247 (6)	Li4—Tb1^xx	2.7952 (8)
Tb2—Sn3^xiii	3.2247 (6)	Li4—Tb1^xiii	2.7952 (8)
Tb2—Sn3^ix	3.2247 (6)	Li4—Tb1^x	2.7952 (8)
Tb2—Sn3^xiv	3.2247 (6)	Li4—Tb1^xiv	2.7952 (8)
Tb2—Sn3ⁱⁱⁱ	3.2247 (6)	Li4—Li4ⁱ	3.2872 (6)
Tb2—Tb2^xv	3.2872 (6)	Li4—Li4^xxi	3.2872 (6)
Tb2—Tb2^xvi	3.2872 (6)

Li4—Tb1—Li4ⁱ	72.03 (3)	Sn3^xiv—Tb2—Tb1^xii	144.94 (2)
Li4—Tb1—Sn3ⁱⁱ	82.67 (2)	Sn3ⁱⁱⁱ—Tb2—Tb1^xii	123.785 (13)
Li4ⁱ—Tb1—Sn3ⁱⁱ	82.67 (2)	Tb2^xv—Tb2—Tb1^xii	64.439 (7)
Li4—Tb1—Sn3ⁱⁱⁱ	82.67 (2)	Tb2^xvi—Tb2—Tb1^xii	115.561 (7)
Li4ⁱ—Tb1—Sn3ⁱⁱⁱ	82.67 (2)	Sn3^xi—Tb2—Tb1^xi	53.50 (2)
Sn3ⁱⁱ—Tb1—Sn3ⁱⁱⁱ	161.86 (5)	Sn3^xii—Tb2—Tb1^xi	110.39 (2)
Li4—Tb1—Sn3	143.985 (13)	Sn3^xiii—Tb2—Tb1^xi	59.520 (16)
Li4ⁱ—Tb1—Sn3	143.985 (13)	Sn3^ix—Tb2—Tb1^xi	51.60 (2)
Sn3ⁱⁱ—Tb1—Sn3	99.07 (2)	Sn3^xiv—Tb2—Tb1^xi	123.785 (13)
Sn3ⁱⁱⁱ—Tb1—Sn3	99.07 (2)	Sn3ⁱⁱⁱ—Tb2—Tb1^xi	144.94 (2)
Li4—Tb1—Sn3^iv	147.31 (3)	Tb2^xv—Tb2—Tb1^xi	115.561 (7)
Li4ⁱ—Tb1—Sn3^iv	75.28 (2)	Tb2^xvi—Tb2—Tb1^xi	64.439 (7)
Sn3ⁱⁱ—Tb1—Sn3^iv	93.283 (5)	Tb1^xii—Tb2—Tb1^xi	63.16 (2)
Sn3ⁱⁱⁱ—Tb1—Sn3^iv	93.283 (5)	Sn3^xi—Tb2—Tb1^xiii	59.520 (16)
Sn3—Tb1—Sn3^iv	68.70 (3)	Sn3^xii—Tb2—Tb1^xiii	123.785 (13)
Li4—Tb1—Sn3^v	75.28 (2)	Sn3^xiii—Tb2—Tb1^xiii	53.50 (2)
Li4ⁱ—Tb1—Sn3^v	147.31 (3)	Sn3^ix—Tb2—Tb1^xiii	144.94 (2)
Sn3ⁱⁱ—Tb1—Sn3^v	93.283 (5)	Sn3^xiv—Tb2—Tb1^xiii	110.39 (2)
Sn3ⁱⁱⁱ—Tb1—Sn3^v	93.283 (5)	Sn3ⁱⁱⁱ—Tb2—Tb1^xiii	51.60 (2)
Sn3—Tb1—Sn3^v	68.70 (3)	Tb2^xv—Tb2—Tb1^xiii	64.439 (7)
Sn3^iv—Tb1—Sn3^v	137.41 (5)	Tb2^xvi—Tb2—Tb1^xiii	115.561 (7)
Li4—Tb1—Tb2^vi	102.887 (9)	Tb1^xii—Tb2—Tb1^xiii	102.753 (8)
Li4ⁱ—Tb1—Tb2^vi	136.924 (8)	Tb1^xi—Tb2—Tb1^xiii	93.848 (16)
Sn3ⁱⁱ—Tb1—Tb2^vi	54.444 (14)	Sn3^xi—Tb2—Tb1^ix	123.785 (13)
Sn3ⁱⁱⁱ—Tb1—Tb2^vi	140.12 (2)	Sn3^xii—Tb2—Tb1^ix	59.520 (16)
Sn3—Tb1—Tb2^vi	53.886 (12)	Sn3^xiii—Tb2—Tb1^ix	144.94 (2)
Sn3^iv—Tb1—Tb2^vi	100.83 (2)	Sn3^ix—Tb2—Tb1^ix	53.50 (2)
Sn3^v—Tb1—Tb2^vi	51.970 (13)	Sn3^xiv—Tb2—Tb1^ix	51.60 (2)
Li4—Tb1—Tb2^vii	136.924 (8)	Sn3ⁱⁱⁱ—Tb2—Tb1^ix	110.39 (2)
Li4ⁱ—Tb1—Tb2^vii	102.887 (9)	Tb2^xv—Tb2—Tb1^ix	115.561 (7)
Sn3ⁱⁱ—Tb1—Tb2^vii	140.12 (2)	Tb2^xvi—Tb2—Tb1^ix	64.439 (7)
Sn3ⁱⁱⁱ—Tb1—Tb2^vii	54.444 (14)	Tb1^xii—Tb2—Tb1^ix	93.848 (16)
Sn3—Tb1—Tb2^vii	53.886 (12)	Tb1^xi—Tb2—Tb1^ix	102.753 (8)
Sn3^iv—Tb1—Tb2^vii	51.970 (13)	Tb1^xiii—Tb2—Tb1^ix	160.55 (2)
Sn3^v—Tb1—Tb2^vii	100.83 (2)	Tb1^xvii—Sn3—Tb1^xviii	78.14 (5)
Tb2^vi—Tb1—Tb2^vii	107.77 (2)	Tb1^xvii—Sn3—Tb1	140.93 (2)
Li4—Tb1—Tb2^viii	136.924 (8)	Tb1^xviii—Sn3—Tb1	140.93 (2)
Li4ⁱ—Tb1—Tb2^viii	102.887 (9)	Tb1^xvii—Sn3—Tb2^vii	73.951 (16)
Sn3ⁱⁱ—Tb1—Tb2^viii	54.444 (14)	Tb1^xviii—Sn3—Tb2^vii	137.78 (3)
Sn3ⁱⁱⁱ—Tb1—Tb2^viii	140.12 (2)	Tb1—Sn3—Tb2^vii	72.61 (2)
Sn3—Tb1—Tb2^viii	53.886 (12)	Tb1^xvii—Sn3—Tb2^vi	137.78 (3)
Sn3^iv—Tb1—Tb2^viii	51.970 (13)	Tb1^xviii—Sn3—Tb2^vi	73.951 (16)
Sn3^v—Tb1—Tb2^viii	100.83 (2)	Tb1—Sn3—Tb2^vi	72.61 (2)
Tb2^vi—Tb1—Tb2^viii	51.122 (14)	Tb2^vii—Sn3—Tb2^vi	145.22 (4)
Tb2^vii—Tb1—Tb2^viii	86.152 (16)	Tb1^xvii—Sn3—Tb2^ix	73.951 (16)
Li4—Tb1—Tb2^ix	102.887 (9)	Tb1^xviii—Sn3—Tb2^ix	137.78 (3)
Li4ⁱ—Tb1—Tb2^ix	136.924 (8)	Tb1—Sn3—Tb2^ix	72.61 (2)
Sn3ⁱⁱ—Tb1—Tb2^ix	140.12 (2)	Tb2^vii—Sn3—Tb2^ix	61.287 (15)
Sn3ⁱⁱⁱ—Tb1—Tb2^ix	54.444 (14)	Tb2^vi—Sn3—Tb2^ix	107.56 (2)
Sn3—Tb1—Tb2^ix	53.886 (12)	Tb1^xvii—Sn3—Tb2^viii	137.78 (3)
Sn3^iv—Tb1—Tb2^ix	100.83 (2)	Tb1^xviii—Sn3—Tb2^viii	73.951 (16)
Sn3^v—Tb1—Tb2^ix	51.970 (13)	Tb1—Sn3—Tb2^viii	72.61 (2)
Tb2^vi—Tb1—Tb2^ix	86.152 (16)	Tb2^vii—Sn3—Tb2^viii	107.56 (2)
Tb2^vii—Tb1—Tb2^ix	51.122 (14)	Tb2^vi—Sn3—Tb2^viii	61.287 (15)
Tb2^viii—Tb1—Tb2^ix	107.77 (2)	Tb2^ix—Sn3—Tb2^viii	145.22 (4)
Li4—Tb1—Tb1^x	45.533 (9)	Tb1^xvii—Sn3—Tb1^iv	73.62 (2)
Li4ⁱ—Tb1—Tb1^x	45.533 (9)	Tb1^xviii—Sn3—Tb1^iv	73.62 (2)
Sn3ⁱⁱ—Tb1—Tb1^x	50.93 (2)	Tb1—Sn3—Tb1^iv	111.30 (3)
Sn3ⁱⁱⁱ—Tb1—Tb1^x	110.93 (2)	Tb2^vii—Sn3—Tb1^iv	68.510 (11)
Sn3—Tb1—Tb1^x	150.0	Tb2^vi—Sn3—Tb1^iv	125.693 (6)
Sn3^iv—Tb1—Tb1^x	108.33 (2)	Tb2^ix—Sn3—Tb1^iv	125.693 (6)
Sn3^v—Tb1—Tb1^x	108.33 (2)	Tb2^viii—Sn3—Tb1^iv	68.510 (11)
Tb2^vi—Tb1—Tb1^x	99.726 (11)	Tb1^xvii—Sn3—Tb1^v	73.62 (2)
Tb2^vii—Tb1—Tb1^x	148.420 (11)	Tb1^xviii—Sn3—Tb1^v	73.62 (2)
Tb2^viii—Tb1—Tb1^x	99.726 (11)	Tb1—Sn3—Tb1^v	111.30 (3)
Tb2^ix—Tb1—Tb1^x	148.420 (11)	Tb2^vii—Sn3—Tb1^v	125.693 (6)
Sn3^xi—Tb2—Sn3^xii	163.38 (4)	Tb2^vi—Sn3—Tb1^v	68.510 (11)
Sn3^xi—Tb2—Sn3^xiii	72.44 (2)	Tb2^ix—Sn3—Tb1^v	68.510 (11)
Sn3^xii—Tb2—Sn3^xiii	96.334 (10)	Tb2^viii—Sn3—Tb1^v	125.693 (6)
Sn3^xi—Tb2—Sn3^ix	96.334 (10)	Tb1^iv—Sn3—Tb1^v	137.41 (5)
Sn3^xii—Tb2—Sn3^ix	72.44 (2)	Tb1^xix—Li4—Tb1^xx	88.933 (19)
Sn3^xiii—Tb2—Sn3^ix	97.06 (4)	Tb1^xix—Li4—Tb1	91.067 (19)
Sn3^xi—Tb2—Sn3^xiv	96.334 (10)	Tb1^xx—Li4—Tb1	180.0
Sn3^xii—Tb2—Sn3^xiv	97.06 (4)	Tb1^xix—Li4—Tb1^xiii	180.0
Sn3^xiii—Tb2—Sn3^xiv	163.38 (4)	Tb1^xx—Li4—Tb1^xiii	91.067 (19)
Sn3^ix—Tb2—Sn3^xiv	96.334 (10)	Tb1—Li4—Tb1^xiii	88.933 (19)
Sn3^xi—Tb2—Sn3ⁱⁱⁱ	97.06 (4)	Tb1^xix—Li4—Tb1^x	91.067 (19)
Sn3^xii—Tb2—Sn3ⁱⁱⁱ	96.334 (10)	Tb1^xx—Li4—Tb1^x	91.067 (19)
Sn3^xiii—Tb2—Sn3ⁱⁱⁱ	96.334 (10)	Tb1—Li4—Tb1^x	88.933 (19)
Sn3^ix—Tb2—Sn3ⁱⁱⁱ	163.38 (4)	Tb1^xiii—Li4—Tb1^x	88.933 (19)
Sn3^xiv—Tb2—Sn3ⁱⁱⁱ	72.44 (2)	Tb1^xix—Li4—Tb1^xiv	88.933 (19)
Sn3^xi—Tb2—Tb2^xv	120.643 (7)	Tb1^xx—Li4—Tb1^xiv	88.933 (19)
Sn3^xii—Tb2—Tb2^xv	59.357 (8)	Tb1—Li4—Tb1^xiv	91.067 (19)
Sn3^xiii—Tb2—Tb2^xv	59.357 (7)	Tb1^xiii—Li4—Tb1^xiv	91.067 (19)
Sn3^ix—Tb2—Tb2^xv	120.643 (8)	Tb1^x—Li4—Tb1^xiv	180.00 (7)
Sn3^xiv—Tb2—Tb2^xv	120.643 (7)	Tb1^xix—Li4—Li4ⁱ	126.015 (13)
Sn3ⁱⁱⁱ—Tb2—Tb2^xv	59.357 (7)	Tb1^xx—Li4—Li4ⁱ	126.015 (13)
Sn3^xi—Tb2—Tb2^xvi	59.357 (7)	Tb1—Li4—Li4ⁱ	53.985 (13)
Sn3^xii—Tb2—Tb2^xvi	120.643 (7)	Tb1^xiii—Li4—Li4ⁱ	53.985 (13)
Sn3^xiii—Tb2—Tb2^xvi	120.643 (8)	Tb1^x—Li4—Li4ⁱ	53.985 (13)
Sn3^ix—Tb2—Tb2^xvi	59.357 (8)	Tb1^xiv—Li4—Li4ⁱ	126.015 (13)
Sn3^xiv—Tb2—Tb2^xvi	59.357 (7)	Tb1^xix—Li4—Li4^xxi	53.985 (13)
Sn3ⁱⁱⁱ—Tb2—Tb2^xvi	120.643 (7)	Tb1^xx—Li4—Li4^xxi	53.985 (13)
Tb2^xv—Tb2—Tb2^xvi	180.0	Tb1—Li4—Li4^xxi	126.015 (13)
Sn3^xi—Tb2—Tb1^xii	110.39 (2)	Tb1^xiii—Li4—Li4^xxi	126.015 (13)
Sn3^xii—Tb2—Tb1^xii	53.50 (2)	Tb1^x—Li4—Li4^xxi	126.015 (13)
Sn3^xiii—Tb2—Tb1^xii	51.60 (2)	Tb1^xiv—Li4—Li4^xxi	53.985 (13)
Sn3^ix—Tb2—Tb1^xii	59.520 (16)	Li4ⁱ—Li4—Li4^xxi	180.0

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