Literature DB >> 22219730

La(5)Zn(2)Sn.

Igor Oshchapovsky, Volodymyr Pavlyuk, Grygoriy Dmytriv, Igor Chumak, Helmut Ehrenberg.

Abstract

A single crystal of penta-lanthanum dizinc stannide, La(5)Zn(2)Sn, was obtained from the elements in a resistance furnace. It belongs to the Mo(5)SiB(2) structure type, which is a ternary ordered variant of the Cr(5)B(3) structure type. The space is filled by bicapped tetra-gonal anti-prisms from lanthanum atoms around tin atoms sharing their vertices. Zinc atoms fill voids between these bicapped tetra-gonal anti-prisms. All four atoms in the asymmetric unit reside on special positions with the following site symmetries: La1 (..m); La2 (4/m..); Zn (m.2m); Sn (422).

Entities: CellLine Chemical Disease Gene Species

Year: 2011 PMID： 22219730 PMCID： PMC3246910 DOI： 10.1107/S1600536811042413

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

Related literature

For general background to {Tb,La}–Zn–{Sn,Pb} ternary systems, see: Manfrinetti & Pani, (2005 ▶); Oshchapovsky et al. (2010 ▶, 2011 ▶); Pavlyuk et al. (2009 ▶). For related structures, see: Bertaut (1953 ▶). For isotypic structures, see: Aronsson (1958 ▶).

Experimental

Crystal data

La5Zn2Sn M = 944.04 Tetragonal, a = 8.3277 (12) Å c = 14.334 (3) Å V = 994.1 (3) Å3 Z = 4 Mo Kα radiation μ = 28.10 mm−1 T = 293 K 0.04 × 0.04 × 0.01 mm

Data collection

Bruker APEXII CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2004 ▶) T min = 0.340, T max = 0.765 9291 measured reflections 419 independent reflections 346 reflections with I > 2σ(I) R int = 0.091

Refinement

R[F 2 > 2σ(F 2)] = 0.027 wR(F 2) = 0.056 S = 1.14 419 reflections 14 parameters Δρmax = 1.60 e Å−3 Δρmin = −1.59 e Å−3 Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT (Bruker, 2004 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶) and JANA2006 (Petricek et al., 2006 ▶); molecular graphics: DIAMOND (Brandenburg, 2006 ▶) and VESTA (Momma & Izumi, 2008 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶). Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811042413/ru2016sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811042413/ru2016Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report

La₅Zn₂Sn	D_x = 6.308 Mg m⁻³
M_r = 944.04	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4/mcm	Cell parameters from 1223 reflections
Hall symbol: -I 4 2c	θ = 5.7–26.1°
a = 8.3277 (12) Å	µ = 28.10 mm⁻¹
c = 14.334 (3) Å	T = 293 K
V = 994.1 (3) Å³	Plate, grey
Z = 4	0.04 × 0.04 × 0.01 mm
F(000) = 1580.0

Bruker APEXII CCD diffractometer	419 independent reflections
Radiation source: sealed tube	346 reflections with I > 2σ(I)
graphite	R_int = 0.091
Detector resolution: 8.366 pixels mm^-1	θ_max = 30.1°, θ_min = 2.8°
φ and ω scans	h = −11→11
Absorption correction: multi-scan (SADABS; Bruker, 2004)	k = −11→11
T_min = 0.340, T_max = 0.765	l = −20→19
9291 measured reflections

Refinement on F²	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F² > 2σ(F²)] = 0.027	Secondary atom site location: difference Fourier map
wR(F²) = 0.056	w = 1/[σ²(F_o²) + (0.0144P)² + 16.4322P] where P = (F_o² + 2F_c²)/3
S = 1.14	(Δ/σ)_max = 0.004
419 reflections	Δρ_max = 1.60 e Å⁻³
14 parameters	Δρ_min = −1.59 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
La1	0.66685 (5)	0.16685 (5)	0.14853 (4)	0.02054 (16)
La2	0.0000	0.0000	0.0000	0.0357 (3)
Zn	0.12383 (12)	0.62383 (12)	0.0000	0.0139 (3)
Sn	0.0000	0.0000	0.2500	0.0145 (2)

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
La1	0.01937 (19)	0.01937 (19)	0.0229 (3)	0.00430 (19)	0.000	0.000
La2	0.0291 (4)	0.0291 (4)	0.0490 (8)	0.000	0.000	0.000
Zn	0.0123 (4)	0.0123 (4)	0.0171 (7)	0.0013 (5)	0.000	0.000
Sn	0.0129 (3)	0.0129 (3)	0.0177 (5)	0.000	0.000	0.000

La1—Znⁱ	3.2436 (9)	La2—La1^xvii	3.7630 (6)
La1—Znⁱⁱ	3.2436 (9)	Zn—Zn^x	2.917 (3)
La1—Znⁱⁱⁱ	3.2573 (12)	Zn—La1^xviii	3.2436 (9)
La1—Sn^iv	3.4268 (5)	Zn—La1^xvi	3.2436 (9)
La1—Sn^v	3.4268 (5)	Zn—La1^xix	3.2436 (9)
La1—La1^vi	3.5068 (12)	Zn—La1^xiv	3.2436 (9)
La1—La2^iv	3.7630 (6)	Zn—La1^xx	3.2573 (12)
La1—La2^vii	3.7630 (6)	Zn—La1ⁱⁱⁱ	3.2573 (12)
La1—La1^viii	3.9301 (12)	Zn—La2^xxi	3.2980 (8)
La2—Zn^ix	3.2980 (8)	Zn—La2^vii	3.2980 (8)
La2—Znⁱⁱ	3.2980 (8)	Sn—La1^xxii	3.4268 (5)
La2—Zn^x	3.2980 (8)	Sn—La1^xvii	3.4268 (5)
La2—Zn^xi	3.2980 (8)	Sn—La1^xiv	3.4268 (5)
La2—Sn^xii	3.5835 (7)	Sn—La1^v	3.4268 (5)
La2—Sn	3.5835 (7)	Sn—La1^xxiii	3.4268 (5)
La2—La1^xiii	3.7630 (6)	Sn—La1^xxiv	3.4268 (5)
La2—La1^xiv	3.7630 (6)	Sn—La1^viii	3.4268 (5)
La2—La1^xv	3.7630 (6)	Sn—La1^xxv	3.4268 (5)
La2—La1^viii	3.7630 (6)	Sn—La2^xxvi	3.5835 (7)
La2—La1^xvi	3.7630 (6)

Znⁱ—La1—Znⁱⁱ	53.44 (5)	Znⁱⁱ—La2—La1^xvi	54.461 (17)
Znⁱ—La1—Znⁱⁱⁱ	91.69 (2)	Zn^x—La2—La1^xvi	54.208 (18)
Znⁱⁱ—La1—Znⁱⁱⁱ	91.69 (2)	Zn^xi—La2—La1^xvi	125.792 (18)
Znⁱ—La1—Sn^iv	93.75 (2)	Sn^xii—La2—La1^xvi	55.545 (10)
Znⁱⁱ—La1—Sn^iv	146.93 (3)	Sn—La2—La1^xvi	124.455 (10)
Znⁱⁱⁱ—La1—Sn^iv	93.506 (15)	La1^xiii—La2—La1^xvi	111.09 (2)
Znⁱ—La1—Sn^v	146.93 (3)	La1^xiv—La2—La1^xvi	68.91 (2)
Znⁱⁱ—La1—Sn^v	93.75 (2)	La1^xv—La2—La1^xvi	71.332 (10)
Znⁱⁱⁱ—La1—Sn^v	93.506 (15)	La1^viii—La2—La1^xvi	108.668 (10)
Sn^iv—La1—Sn^v	118.450 (18)	Zn^ix—La2—La1^xvii	54.461 (17)
Znⁱ—La1—La1^vi	151.98 (2)	Znⁱⁱ—La2—La1^xvii	125.539 (17)
Znⁱⁱ—La1—La1^vi	151.98 (2)	Zn^x—La2—La1^xvii	125.792 (18)
Znⁱⁱⁱ—La1—La1^vi	96.86 (3)	Zn^xi—La2—La1^xvii	54.208 (18)
Sn^iv—La1—La1^vi	59.225 (9)	Sn^xii—La2—La1^xvii	124.455 (10)
Sn^v—La1—La1^vi	59.225 (9)	Sn—La2—La1^xvii	55.545 (10)
Znⁱ—La1—La2^iv	55.564 (18)	La1^xiii—La2—La1^xvii	68.91 (2)
Znⁱⁱ—La1—La2^iv	97.94 (3)	La1^xiv—La2—La1^xvii	111.09 (2)
Znⁱⁱⁱ—La1—La2^iv	55.477 (10)	La1^xv—La2—La1^xvii	108.668 (10)
Sn^iv—La1—La2^iv	59.571 (13)	La1^viii—La2—La1^xvii	71.332 (10)
Sn^v—La1—La2^iv	146.931 (17)	La1^xvi—La2—La1^xvii	180.000 (16)
La1^vi—La1—La2^iv	108.903 (17)	Zn^x—Zn—La1^xviii	63.28 (2)
Znⁱ—La1—La2^vii	97.94 (3)	Zn^x—Zn—La1^xvi	63.28 (2)
Znⁱⁱ—La1—La2^vii	55.564 (18)	La1^xviii—Zn—La1^xvi	74.58 (3)
Znⁱⁱⁱ—La1—La2^vii	55.477 (10)	Zn^x—Zn—La1^xix	63.28 (2)
Sn^iv—La1—La2^vii	146.931 (17)	La1^xviii—Zn—La1^xix	82.05 (3)
Sn^v—La1—La2^vii	59.571 (13)	La1^xvi—Zn—La1^xix	126.56 (5)
La1^vi—La1—La2^vii	108.903 (17)	Zn^x—Zn—La1^xiv	63.28 (2)
La2^iv—La1—La2^vii	102.966 (18)	La1^xviii—Zn—La1^xiv	126.56 (5)
Znⁱ—La1—La1^viii	52.712 (14)	La1^xvi—Zn—La1^xiv	82.05 (3)
Znⁱⁱ—La1—La1^viii	52.712 (14)	La1^xix—Zn—La1^xiv	74.58 (3)
Znⁱⁱⁱ—La1—La1^viii	139.19 (2)	Zn^x—Zn—La1^xx	139.19 (2)
Sn^iv—La1—La1^viii	106.604 (9)	La1^xviii—Zn—La1^xx	140.29 (2)
Sn^v—La1—La1^viii	106.604 (9)	La1^xvi—Zn—La1^xx	140.29 (2)
La1^vi—La1—La1^viii	123.951 (19)	La1^xix—Zn—La1^xx	84.909 (18)
La2^iv—La1—La1^viii	105.084 (8)	La1^xiv—Zn—La1^xx	84.909 (18)
La2^vii—La1—La1^viii	105.084 (8)	Zn^x—Zn—La1ⁱⁱⁱ	139.19 (2)
Znⁱ—La1—La1^xxvii	87.66 (2)	La1^xviii—Zn—La1ⁱⁱⁱ	84.909 (18)
Znⁱⁱ—La1—La1^xxvii	113.473 (17)	La1^xvi—Zn—La1ⁱⁱⁱ	84.909 (18)
Znⁱⁱⁱ—La1—La1^xxvii	147.382 (8)	La1^xix—Zn—La1ⁱⁱⁱ	140.29 (2)
Sn^iv—La1—La1^xxvii	54.057 (10)	La1^xiv—Zn—La1ⁱⁱⁱ	140.29 (2)
Sn^v—La1—La1^xxvii	104.62 (2)	La1^xx—Zn—La1ⁱⁱⁱ	81.63 (4)
La1^vi—La1—La1^xxvii	70.91 (2)	Zn^x—Zn—La2^xxi	116.78 (2)
La2^iv—La1—La1^xxvii	98.861 (14)	La1^xviii—Zn—La2^xxi	70.228 (8)
La2^vii—La1—La1^xxvii	156.689 (9)	La1^xvi—Zn—La2^xxi	138.024 (12)
La1^viii—La1—La1^xxvii	60.762 (9)	La1^xix—Zn—La2^xxi	70.228 (8)
Znⁱ—La1—La1^xxii	113.473 (17)	La1^xiv—Zn—La2^xxi	138.024 (12)
Znⁱⁱ—La1—La1^xxii	87.66 (2)	La1^xx—Zn—La2^xxi	70.06 (2)
Znⁱⁱⁱ—La1—La1^xxii	147.382 (8)	La1ⁱⁱⁱ—Zn—La2^xxi	70.06 (2)
Sn^iv—La1—La1^xxii	104.62 (2)	Zn^x—Zn—La2^vii	116.78 (2)
Sn^v—La1—La1^xxii	54.057 (10)	La1^xviii—Zn—La2^vii	138.024 (12)
La1^vi—La1—La1^xxii	70.91 (2)	La1^xvi—Zn—La2^vii	70.228 (8)
La2^iv—La1—La1^xxii	156.689 (9)	La1^xix—Zn—La2^vii	138.024 (12)
La2^vii—La1—La1^xxii	98.861 (14)	La1^xiv—Zn—La2^vii	70.228 (8)
La1^viii—La1—La1^xxii	60.762 (9)	La1^xx—Zn—La2^vii	70.06 (2)
La1^xxvii—La1—La1^xxii	58.477 (18)	La1ⁱⁱⁱ—Zn—La2^vii	70.06 (2)
Zn^ix—La2—Znⁱⁱ	180.0	La2^xxi—Zn—La2^vii	126.44 (4)
Zn^ix—La2—Zn^x	90.0	La1^xxii—Sn—La1^xvii	146.791 (18)
Znⁱⁱ—La2—Zn^x	90.0	La1^xxii—Sn—La1^xiv	61.550 (18)
Zn^ix—La2—Zn^xi	90.0	La1^xvii—Sn—La1^xiv	129.77 (2)
Znⁱⁱ—La2—Zn^xi	90.0	La1^xxii—Sn—La1^v	79.622 (8)
Zn^x—La2—Zn^xi	180.0	La1^xvii—Sn—La1^v	132.159 (17)
Zn^ix—La2—Sn^xii	90.0	La1^xiv—Sn—La1^v	71.89 (2)
Znⁱⁱ—La2—Sn^xii	90.0	La1^xxii—Sn—La1^xxiii	129.77 (2)
Zn^x—La2—Sn^xii	90.0	La1^xvii—Sn—La1^xxiii	61.550 (18)
Zn^xi—La2—Sn^xii	90.0	La1^xiv—Sn—La1^xxiii	146.791 (18)
Zn^ix—La2—Sn	90.0	La1^v—Sn—La1^xxiii	79.622 (8)
Znⁱⁱ—La2—Sn	90.0	La1^xxii—Sn—La1^xxiv	132.159 (17)
Zn^x—La2—Sn	90.0	La1^xvii—Sn—La1^xxiv	79.622 (8)
Zn^xi—La2—Sn	90.0	La1^xiv—Sn—La1^xxiv	79.622 (8)
Sn^xii—La2—Sn	180.0	La1^v—Sn—La1^xxiv	61.550 (18)
Zn^ix—La2—La1^xiii	54.461 (17)	La1^xxiii—Sn—La1^xxiv	71.89 (2)
Znⁱⁱ—La2—La1^xiii	125.539 (17)	La1^xxii—Sn—La1^viii	71.89 (2)
Zn^x—La2—La1^xiii	125.792 (18)	La1^xvii—Sn—La1^viii	79.622 (8)
Zn^xi—La2—La1^xiii	54.208 (18)	La1^xiv—Sn—La1^viii	79.622 (8)
Sn^xii—La2—La1^xiii	55.544 (10)	La1^v—Sn—La1^viii	146.791 (18)
Sn—La2—La1^xiii	124.456 (10)	La1^xxiii—Sn—La1^viii	132.159 (17)
Zn^ix—La2—La1^xiv	125.539 (17)	La1^xxiv—Sn—La1^viii	129.77 (2)
Znⁱⁱ—La2—La1^xiv	54.461 (17)	La1^xxii—Sn—La1^xxv	79.622 (8)
Zn^x—La2—La1^xiv	54.208 (18)	La1^xvii—Sn—La1^xxv	71.89 (2)
Zn^xi—La2—La1^xiv	125.792 (18)	La1^xiv—Sn—La1^xxv	132.159 (17)
Sn^xii—La2—La1^xiv	124.456 (10)	La1^v—Sn—La1^xxv	129.77 (2)
Sn—La2—La1^xiv	55.544 (10)	La1^xxiii—Sn—La1^xxv	79.622 (8)
La1^xiii—La2—La1^xiv	180.000 (16)	La1^xxiv—Sn—La1^xxv	146.791 (18)
Zn^ix—La2—La1^xv	54.208 (18)	La1^viii—Sn—La1^xxv	61.550 (18)
Znⁱⁱ—La2—La1^xv	125.792 (18)	La1^xxii—Sn—La2^xxvi	64.885 (10)
Zn^x—La2—La1^xv	54.461 (17)	La1^xvii—Sn—La2^xxvi	115.115 (10)
Zn^xi—La2—La1^xv	125.539 (17)	La1^xiv—Sn—La2^xxvi	115.115 (10)
Sn^xii—La2—La1^xv	55.544 (10)	La1^v—Sn—La2^xxvi	64.885 (10)
Sn—La2—La1^xv	124.456 (10)	La1^xxiii—Sn—La2^xxvi	64.885 (10)
La1^xiii—La2—La1^xv	71.332 (10)	La1^xxiv—Sn—La2^xxvi	115.115 (10)
La1^xiv—La2—La1^xv	108.668 (10)	La1^viii—Sn—La2^xxvi	115.115 (10)
Zn^ix—La2—La1^viii	125.792 (18)	La1^xxv—Sn—La2^xxvi	64.885 (10)
Znⁱⁱ—La2—La1^viii	54.208 (18)	La1^xxii—Sn—La2	115.115 (10)
Zn^x—La2—La1^viii	125.539 (17)	La1^xvii—Sn—La2	64.885 (10)
Zn^xi—La2—La1^viii	54.461 (17)	La1^xiv—Sn—La2	64.885 (10)
Sn^xii—La2—La1^viii	124.456 (10)	La1^v—Sn—La2	115.115 (10)
Sn—La2—La1^viii	55.544 (10)	La1^xxiii—Sn—La2	115.115 (10)
La1^xiii—La2—La1^viii	108.668 (10)	La1^xxiv—Sn—La2	64.885 (10)
La1^xiv—La2—La1^viii	71.332 (10)	La1^viii—Sn—La2	64.885 (10)
La1^xv—La2—La1^viii	180.000 (18)	La1^xxv—Sn—La2	115.115 (10)
Zn^ix—La2—La1^xvi	125.539 (17)	La2^xxvi—Sn—La2	180.0

2 in total

La(5)Zn(2)Sn.

Related literature

Experimental

Crystal data

Data collection

Refinement

1. A short history of SHELX.

2. LaZn(12.37 (1)), a zinc-deficient variant of the NaZn(13) structure type.

1. Redetermination of LaZn(5) based on single crystal X-ray diffraction data.

2. Penta-lanthanum zinc diplumbide, La5Zn1-x Pb2+x (x ≃ 0.6).