Literature DB >> 24109256

Penta-zirconium copper tribismuth.

Agnieszka Balinska¹, Ivan Tarasiuk, Volodymyr Pavlyuk.

Abstract

Penta-zirconium copper tribismuth, Zr5CuBi3, crystallizes in the hexa-gonal Hf5CuSn3 structure type. The asymmetric unit contains two Zr sites (site symmetries 3.2 and m2m), one Cu site (site symmetry 3.m) and one Bi site (site symmetry m2m). The environment of the Bi atoms is a tetra-gonal anti-prism with one added atom and a coordination number (CN) of 9. The polyhedron around the Zr1 atom is a defective cubo-octa-hedron with CN = 11. The bicapped hexa-gonal anti-prism (CN = 14) is typical for Zr2 atoms. The Cu atom is enclosed in a eight-vertex polyhedron (octa-hedron with two centered faces). The metallic type of bonding was indicated by an analysis of the inter-atomic distances and electronic structure calculation data.

Entities: Chemical Disease Gene Species

Year: 2013 PMID： 24109256 PMCID： PMC3793669 DOI： 10.1107/S1600536813019235

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

Related literature

For general background, see: Dolotko et al. (2003 ▶); Giza et al. (2001 ▶, 2009 ▶); Zatorska et al. (2002a ▶,b ▶, 2004 ▶). For isotypic structures, see: Garcia & Corbett (1990 ▶); Pöttgen (1997 ▶); Rieger & Parthé (1965 ▶); Stetskiv et al. (2011 ▶). For calculation of the electronic structure using the tight-binding linear muffin-tin orbital (TB–LMTO) method in the atomic spheres approximation, see: Andersen (1975 ▶); Andersen & Jepsen (1984 ▶); Andersen et al. (1985 ▶, 1986 ▶).

Experimental

Crystal data

Zr5CuBi3 M = 1146.58 Hexagonal, a = 8.8712 (4) Å c = 6.0246 (3) Å V = 410.60 (3) Å3 Z = 2 Mo Kα radiation μ = 72.54 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 = 0.231, T max = 0.654 1713 measured reflections 193 independent reflections 185 reflections with I > 2σ(I) R int = 0.136

Refinement

R[F 2 > 2σ(F 2)] = 0.023 wR(F 2) = 0.041 S = 0.87 193 reflections 13 parameters Δρmax = 1.92 e Å−3 Δρmin = −1.54 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, New_Global_Publ_Block. DOI: 10.1107/S1600536813019235/ff2112sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813019235/ff2112Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Zr₅CuBi₃	D_x = 9.274 Mg m⁻³
M_r = 1146.58	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P6₃/mcm	Cell parameters from 185 reflections
Hall symbol: -P 6c 2	θ = 2.7–27.4°
a = 8.8712 (4) Å	µ = 72.54 mm⁻¹
c = 6.0246 (3) Å	T = 293 K
V = 410.60 (3) Å³	Prism, metallic grey
Z = 2	0.08 × 0.04 × 0.02 mm
F(000) = 956

Oxford Diffraction Xcalibur3 CCD diffractometer	193 independent reflections
Radiation source: fine-focus sealed tube	185 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.136
Detector resolution: 0 pixels mm^-1	θ_max = 27.4°, θ_min = 2.7°
ω scans	h = −11→11
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008)	k = −11→11
T_min = 0.231, T_max = 0.654	l = 0→7
1713 measured reflections

Refinement on F²	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F² > 2σ(F²)] = 0.023	Secondary atom site location: difference Fourier map
wR(F²) = 0.041	w = 1/[σ²(F_o²) + (0.010P)²] where P = (F_o² + 2F_c²)/3
S = 0.87	(Δ/σ)_max < 0.001
193 reflections	Δρ_max = 1.92 e Å⁻³
13 parameters	Δρ_min = −1.54 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
Bi1	0.63082 (6)	0.63082 (6)	0.2500	0.00715 (19)
Zr1	0.26831 (17)	0.26831 (17)	0.2500	0.0083 (3)
Zr2	0.6667	0.3333	0.0000	0.0103 (4)
Cu1	0.0000	0.0000	0.0000	0.0102 (10)

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Bi1	0.0060 (2)	0.0060 (2)	0.0098 (3)	0.0033 (2)	0.000	0.000
Zr1	0.0075 (4)	0.0075 (4)	0.0102 (8)	0.0039 (5)	0.000	0.000
Zr2	0.0132 (7)	0.0132 (7)	0.0045 (11)	0.0066 (3)	0.000	0.000
Cu1	0.0106 (14)	0.0106 (14)	0.009 (3)	0.0053 (7)	0.000	0.000

Bi1—Zr1ⁱ	2.9319 (6)	Zr2—Zr2ⁱⁱ	3.0123 (2)
Bi1—Zr1ⁱⁱ	2.9319 (6)	Zr2—Zr2^viii	3.0123 (2)
Bi1—Zr1ⁱⁱⁱ	3.1424 (5)	Zr2—Bi1^ix	3.1896 (2)
Bi1—Zr1^iv	3.1424 (5)	Zr2—Bi1ⁱⁱ	3.1896 (2)
Bi1—Zr2^v	3.1896 (2)	Zr2—Bi1^vi	3.1896 (2)
Bi1—Zr2ⁱⁱ	3.1896 (2)	Zr2—Bi1^x	3.1896 (2)
Bi1—Zr2	3.1896 (2)	Zr2—Bi1^iv	3.1896 (2)
Bi1—Zr2^iv	3.1896 (2)	Zr2—Zr1ⁱⁱ	3.6126 (9)
Bi1—Zr1	3.2159 (17)	Zr2—Zr1^vi	3.6126 (9)
Zr1—Cu1	2.8167 (13)	Zr2—Zr1^ix	3.6126 (9)
Zr1—Cu1^v	2.8167 (13)	Zr2—Zr1^x	3.6126 (9)
Zr1—Bi1^vi	2.9319 (6)	Cu1—Zr1^xi	2.8167 (13)
Zr1—Bi1^vii	2.9319 (6)	Cu1—Zr1^ix	2.8167 (13)
Zr1—Bi1ⁱⁱⁱ	3.1424 (5)	Cu1—Zr1^xii	2.8167 (13)
Zr1—Bi1^iv	3.1424 (5)	Cu1—Zr1^xiii	2.8167 (13)
Zr1—Zr2ⁱⁱ	3.6126 (9)	Cu1—Zr1^xiv	2.8167 (13)
Zr1—Zr2^v	3.6126 (9)	Cu1—Cu1^v	3.0123 (2)
Zr1—Zr2	3.6126 (9)	Cu1—Cu1^xii	3.0123 (2)
Zr1—Zr2^iv	3.6126 (9)

Zr1ⁱ—Bi1—Zr1ⁱⁱ	89.35 (6)	Zr2^viii—Zr2—Bi1^ix	61.822 (2)
Zr1ⁱ—Bi1—Zr1ⁱⁱⁱ	78.32 (3)	Zr2ⁱⁱ—Zr2—Bi1ⁱⁱ	61.822 (2)
Zr1ⁱⁱ—Bi1—Zr1ⁱⁱⁱ	78.32 (3)	Zr2^viii—Zr2—Bi1ⁱⁱ	118.178 (2)
Zr1ⁱ—Bi1—Zr1^iv	78.32 (3)	Bi1^ix—Zr2—Bi1ⁱⁱ	88.460 (16)
Zr1ⁱⁱ—Bi1—Zr1^iv	78.32 (3)	Zr2ⁱⁱ—Zr2—Bi1^vi	61.822 (2)
Zr1ⁱⁱⁱ—Bi1—Zr1^iv	146.91 (6)	Zr2^viii—Zr2—Bi1^vi	118.178 (2)
Zr1ⁱ—Bi1—Zr2^v	72.20 (3)	Bi1^ix—Zr2—Bi1^vi	73.185 (10)
Zr1ⁱⁱ—Bi1—Zr2^v	145.409 (19)	Bi1ⁱⁱ—Zr2—Bi1^vi	99.528 (3)
Zr1ⁱⁱⁱ—Bi1—Zr2^v	69.571 (14)	Zr2ⁱⁱ—Zr2—Bi1^x	118.178 (2)
Zr1^iv—Bi1—Zr2^v	123.798 (7)	Zr2^viii—Zr2—Bi1^x	61.822 (2)
Zr1ⁱ—Bi1—Zr2ⁱⁱ	145.409 (19)	Bi1^ix—Zr2—Bi1^x	99.528 (3)
Zr1ⁱⁱ—Bi1—Zr2ⁱⁱ	72.20 (3)	Bi1ⁱⁱ—Zr2—Bi1^x	73.185 (10)
Zr1ⁱⁱⁱ—Bi1—Zr2ⁱⁱ	69.571 (14)	Bi1^vi—Zr2—Bi1^x	170.093 (17)
Zr1^iv—Bi1—Zr2ⁱⁱ	123.798 (7)	Zr2ⁱⁱ—Zr2—Bi1^iv	118.178 (2)
Zr2^v—Bi1—Zr2ⁱⁱ	106.815 (9)	Zr2^viii—Zr2—Bi1^iv	61.822 (2)
Zr1ⁱ—Bi1—Zr2	145.409 (19)	Bi1^ix—Zr2—Bi1^iv	99.528 (3)
Zr1ⁱⁱ—Bi1—Zr2	72.20 (3)	Bi1ⁱⁱ—Zr2—Bi1^iv	170.093 (17)
Zr1ⁱⁱⁱ—Bi1—Zr2	123.798 (7)	Bi1^vi—Zr2—Bi1^iv	88.460 (16)
Zr1^iv—Bi1—Zr2	69.571 (14)	Bi1^x—Zr2—Bi1^iv	99.528 (3)
Zr2^v—Bi1—Zr2	137.327 (18)	Zr2ⁱⁱ—Zr2—Bi1	61.822 (2)
Zr2ⁱⁱ—Bi1—Zr2	56.356 (5)	Zr2^viii—Zr2—Bi1	118.178 (2)
Zr1ⁱ—Bi1—Zr2^iv	72.20 (3)	Bi1^ix—Zr2—Bi1	170.093 (17)
Zr1ⁱⁱ—Bi1—Zr2^iv	145.409 (19)	Bi1ⁱⁱ—Zr2—Bi1	99.528 (3)
Zr1ⁱⁱⁱ—Bi1—Zr2^iv	123.798 (7)	Bi1^vi—Zr2—Bi1	99.528 (3)
Zr1^iv—Bi1—Zr2^iv	69.571 (14)	Bi1^x—Zr2—Bi1	88.460 (16)
Zr2^v—Bi1—Zr2^iv	56.356 (5)	Bi1^iv—Zr2—Bi1	73.185 (9)
Zr2ⁱⁱ—Bi1—Zr2^iv	137.327 (18)	Zr2ⁱⁱ—Zr2—Zr1ⁱⁱ	65.360 (7)
Zr2—Bi1—Zr2^iv	106.815 (10)	Zr2^viii—Zr2—Zr1ⁱⁱ	114.640 (7)
Zr1ⁱ—Bi1—Zr1	135.33 (3)	Bi1^ix—Zr2—Zr1ⁱⁱ	139.216 (18)
Zr1ⁱⁱ—Bi1—Zr1	135.33 (3)	Bi1ⁱⁱ—Zr2—Zr1ⁱⁱ	56.01 (2)
Zr1ⁱⁱⁱ—Bi1—Zr1	106.55 (3)	Bi1^vi—Zr2—Zr1ⁱⁱ	127.097 (6)
Zr1^iv—Bi1—Zr1	106.55 (3)	Bi1^x—Zr2—Zr1ⁱⁱ	54.600 (5)
Zr2^v—Bi1—Zr1	68.664 (9)	Bi1^iv—Zr2—Zr1ⁱⁱ	114.38 (2)
Zr2ⁱⁱ—Bi1—Zr1	68.664 (9)	Bi1—Zr2—Zr1ⁱⁱ	50.598 (19)
Zr2—Bi1—Zr1	68.664 (9)	Zr2ⁱⁱ—Zr2—Zr1^vi	65.360 (7)
Zr2^iv—Bi1—Zr1	68.664 (9)	Zr2^viii—Zr2—Zr1^vi	114.640 (7)
Cu1—Zr1—Cu1^v	64.65 (3)	Bi1^ix—Zr2—Zr1^vi	54.600 (5)
Cu1—Zr1—Bi1^vi	77.64 (3)	Bi1ⁱⁱ—Zr2—Zr1^vi	50.598 (19)
Cu1^v—Zr1—Bi1^vi	77.64 (3)	Bi1^vi—Zr2—Zr1^vi	56.01 (2)
Cu1—Zr1—Bi1^vii	77.64 (3)	Bi1^x—Zr2—Zr1^vi	114.38 (2)
Cu1^v—Zr1—Bi1^vii	77.64 (3)	Bi1^iv—Zr2—Zr1^vi	139.216 (18)
Bi1^vi—Zr1—Bi1^vii	150.65 (6)	Bi1—Zr2—Zr1^vi	127.097 (6)
Cu1—Zr1—Bi1ⁱⁱⁱ	138.87 (4)	Zr1ⁱⁱ—Zr2—Zr1^vi	103.844 (8)
Cu1^v—Zr1—Bi1ⁱⁱⁱ	74.221 (13)	Zr2ⁱⁱ—Zr2—Zr1^ix	114.640 (7)
Bi1^vi—Zr1—Bi1ⁱⁱⁱ	94.137 (2)	Zr2^viii—Zr2—Zr1^ix	65.360 (7)
Bi1^vii—Zr1—Bi1ⁱⁱⁱ	94.137 (2)	Bi1^ix—Zr2—Zr1^ix	56.01 (2)
Cu1—Zr1—Bi1^iv	74.221 (13)	Bi1ⁱⁱ—Zr2—Zr1^ix	139.216 (18)
Cu1^v—Zr1—Bi1^iv	138.87 (4)	Bi1^vi—Zr2—Zr1^ix	54.600 (5)
Bi1^vi—Zr1—Bi1^iv	94.137 (2)	Bi1^x—Zr2—Zr1^ix	127.097 (6)
Bi1^vii—Zr1—Bi1^iv	94.137 (2)	Bi1^iv—Zr2—Zr1^ix	50.598 (19)
Bi1ⁱⁱⁱ—Zr1—Bi1^iv	146.91 (6)	Bi1—Zr2—Zr1^ix	114.38 (2)
Cu1—Zr1—Bi1	147.675 (17)	Zr1ⁱⁱ—Zr2—Zr1^ix	164.10 (4)
Cu1^v—Zr1—Bi1	147.675 (17)	Zr1^vi—Zr2—Zr1^ix	89.71 (3)
Bi1^vi—Zr1—Bi1	104.67 (3)	Zr2ⁱⁱ—Zr2—Zr1^x	114.640 (7)
Bi1^vii—Zr1—Bi1	104.67 (3)	Zr2^viii—Zr2—Zr1^x	65.360 (7)
Bi1ⁱⁱⁱ—Zr1—Bi1	73.45 (3)	Bi1^ix—Zr2—Zr1^x	50.598 (19)
Bi1^iv—Zr1—Bi1	73.45 (3)	Bi1ⁱⁱ—Zr2—Zr1^x	54.600 (5)
Cu1—Zr1—Zr2ⁱⁱ	134.725 (16)	Bi1^vi—Zr2—Zr1^x	114.38 (2)
Cu1^v—Zr1—Zr2ⁱⁱ	104.942 (7)	Bi1^x—Zr2—Zr1^x	56.01 (2)
Bi1^vi—Zr1—Zr2ⁱⁱ	57.205 (10)	Bi1^iv—Zr2—Zr1^x	127.097 (6)
Bi1^vii—Zr1—Zr2ⁱⁱ	146.09 (3)	Bi1—Zr2—Zr1^x	139.216 (18)
Bi1ⁱⁱⁱ—Zr1—Zr2ⁱⁱ	55.829 (13)	Zr1ⁱⁱ—Zr2—Zr1^x	89.71 (3)
Bi1^iv—Zr1—Zr2ⁱⁱ	103.75 (3)	Zr1^vi—Zr2—Zr1^x	64.19 (4)
Bi1—Zr1—Zr2ⁱⁱ	55.32 (2)	Zr1^ix—Zr2—Zr1^x	103.844 (8)
Cu1—Zr1—Zr2^v	134.725 (16)	Zr1—Cu1—Zr1^xi	180.00 (6)
Cu1^v—Zr1—Zr2^v	104.942 (7)	Zr1—Cu1—Zr1^ix	85.92 (2)
Bi1^vi—Zr1—Zr2^v	146.09 (3)	Zr1^xi—Cu1—Zr1^ix	94.08 (2)
Bi1^vii—Zr1—Zr2^v	57.205 (11)	Zr1—Cu1—Zr1^xii	85.92 (2)
Bi1ⁱⁱⁱ—Zr1—Zr2^v	55.829 (13)	Zr1^xi—Cu1—Zr1^xii	94.08 (2)
Bi1^iv—Zr1—Zr2^v	103.75 (3)	Zr1^ix—Cu1—Zr1^xii	94.08 (2)
Bi1—Zr1—Zr2^v	55.32 (2)	Zr1—Cu1—Zr1^xiii	94.08 (2)
Zr2ⁱⁱ—Zr1—Zr2^v	90.29 (3)	Zr1^xi—Cu1—Zr1^xiii	85.92 (2)
Cu1—Zr1—Zr2	104.942 (7)	Zr1^ix—Cu1—Zr1^xiii	85.92 (2)
Cu1^v—Zr1—Zr2	134.725 (16)	Zr1^xii—Cu1—Zr1^xiii	180.00 (3)
Bi1^vi—Zr1—Zr2	57.205 (10)	Zr1—Cu1—Zr1^xiv	94.08 (2)
Bi1^vii—Zr1—Zr2	146.09 (3)	Zr1^xi—Cu1—Zr1^xiv	85.92 (2)
Bi1ⁱⁱⁱ—Zr1—Zr2	103.75 (3)	Zr1^ix—Cu1—Zr1^xiv	180.00 (3)
Bi1^iv—Zr1—Zr2	55.829 (13)	Zr1^xii—Cu1—Zr1^xiv	85.92 (2)
Bi1—Zr1—Zr2	55.32 (2)	Zr1^xiii—Cu1—Zr1^xiv	94.08 (2)
Zr2ⁱⁱ—Zr1—Zr2	49.279 (13)	Zr1—Cu1—Cu1^v	57.675 (17)
Zr2^v—Zr1—Zr2	110.65 (4)	Zr1^xi—Cu1—Cu1^v	122.325 (17)
Cu1—Zr1—Zr2^iv	104.942 (7)	Zr1^ix—Cu1—Cu1^v	122.325 (17)
Cu1^v—Zr1—Zr2^iv	134.725 (16)	Zr1^xii—Cu1—Cu1^v	122.325 (17)
Bi1^vi—Zr1—Zr2^iv	146.09 (3)	Zr1^xiii—Cu1—Cu1^v	57.675 (17)
Bi1^vii—Zr1—Zr2^iv	57.205 (10)	Zr1^xiv—Cu1—Cu1^v	57.675 (17)
Bi1ⁱⁱⁱ—Zr1—Zr2^iv	103.75 (3)	Zr1—Cu1—Cu1^xii	122.325 (17)
Bi1^iv—Zr1—Zr2^iv	55.829 (13)	Zr1^xi—Cu1—Cu1^xii	57.675 (17)
Bi1—Zr1—Zr2^iv	55.32 (2)	Zr1^ix—Cu1—Cu1^xii	57.675 (17)
Zr2ⁱⁱ—Zr1—Zr2^iv	110.65 (4)	Zr1^xii—Cu1—Cu1^xii	57.675 (17)
Zr2^v—Zr1—Zr2^iv	49.279 (13)	Zr1^xiii—Cu1—Cu1^xii	122.325 (17)
Zr2—Zr1—Zr2^iv	90.29 (3)	Zr1^xiv—Cu1—Cu1^xii	122.325 (17)
Zr2ⁱⁱ—Zr2—Zr2^viii	180.0	Cu1^v—Cu1—Cu1^xii	180.0
Zr2ⁱⁱ—Zr2—Bi1^ix	118.178 (2)

3 in total

1. A short history of SHELX.

Authors: George M Sheldrick
Journal: Acta Crystallogr A Date: 2007-12-21 Impact factor: 2.290

2. Illustration of the linear-muffin-tin-orbital tight-binding representation: Compact orbitals and charge density in Si.

Authors:
Journal: Phys Rev B Condens Matter Date: 1986-10-15

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

Authors: Andrij Stetskiv; Ivan Tarasiuk; Renata Misztal; Volodymyr Pavlyuk
Journal: Acta Crystallogr Sect E Struct Rep Online Date: 2011-10-12

3 in total