The intermetallic compound BaAuSb

The title compound, barium gold antimonide, BaAuSb, is isostructural with ZrBeSi, which adopts the space group P6₃/mmc. The Au and Sb atoms form planar honeycomb layers, with an Au-Sb distance of 2.7402 (3) Å.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](Please check) = 0.000 Å
• R factor = 0.033
• wR factor = 0.082
• Data-to-parameter ratio = 11.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

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Computing details

Data collection: XSCANS (Bruker, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I)

Crystal data

BaAuSb	Dx = 8.342 Mg m^−3
Mr = 456.06	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P63/mmc	Cell parameters from 48 reflections
Hall symbol: -P 6c 2c	θ = 4.4–14.0°
a = 4.7461 (6) Å	µ = 58.13 mm^−1
c = 9.3075 (11) Å	T = 293 K
V = 181.57 (4) Å^3	Irregular, grey
Z = 2	0.10 × 0.05 × 0.05 mm
F(000) = 372

Data collection

Bruker P4 diffractometer	Rint = 0.075
2θ/ω scans	θmax = 25.9°, θmin = 4.4°
Absorption correction: ψ scan (North et al., 1968)	h = −1→5
Tmin = 0.030, Tmax = 0.055	k = −5→1
412 measured reflections	l = −11→1
89 independent reflections	3 standard reflections every 97 reflections
78 reflections with I > 2σ(I)	intensity decay: none

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0422P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.033	(Δ/σ)max < 0.001
wR(F^2) = 0.082	Δρmax = 1.74 e Å^−3
S = 1.14	Δρmin = −2.04 e Å^−3
89 reflections	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
8 parameters	Extinction coefficient: 0.028 (3)

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ba	0	0	0	0.0073 (7)
Au	0.3333	0.6667	0.25	0.0118 (7)
Sb	0.3333	0.6667	0.75	0.0062 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba	0.0078 (10)	0.0078 (10)	0.0064 (12)	0.0039 (5)	0	0
Au	0.0105 (8)	0.0105 (8)	0.0144 (9)	0.0052 (4)	0	0
Sb	0.0042 (9)	0.0042 (9)	0.0103 (11)	0.0021 (4)	0	0

Geometric parameters (Å, º)

Ba—Sb^i	3.5948 (3)	Au—Ba^xii	3.5948 (3)
Ba—Sb^ii	3.5948 (3)	Au—Ba^xiii	3.5948 (3)
Ba—Sb^iii	3.5948 (3)	Au—Ba^xiv	3.5948 (3)
Ba—Sb^iv	3.5948 (3)	Au—Ba^xv	3.5948 (3)
Ba—Au^v	3.5948 (3)	Sb—Au^xi	2.7402 (3)
Ba—Au^vi	3.5948 (3)	Sb—Au^iii	2.7402 (4)
Ba—Sb^vii	3.5948 (3)	Sb—Au^i	2.7402 (3)
Ba—Sb^viii	3.5948 (3)	Sb—Ba^xvi	3.5948 (3)
Ba—Au^ix	3.5948 (3)	Sb—Ba^xiv	3.5948 (3)
Ba—Au^x	3.5948 (3)	Sb—Ba^xvii	3.5948 (3)
Au—Sb^xi	2.7402 (3)	Sb—Ba^xviii	3.5948 (3)
Au—Sb^iii	2.7402 (4)	Sb—Ba^xii	3.5948 (3)
Au—Sb^i	2.7402 (3)
Sb^i—Ba—Au	44.807 (3)	Sb^xi—Au—Ba^xii	67.597 (2)
Au—Ba—Sb^ii	135.193 (3)	Sb^iii—Au—Ba^xii	139.663 (5)
Sb^i—Ba—Au^xix	135.193 (3)	Sb^i—Au—Ba^xii	67.597 (2)
Sb^ii—Ba—Au^xix	44.807 (3)	Ba—Au—Ba^xii	135.193 (3)
Sb^i—Ba—Sb^iii	82.619 (7)	Sb^xi—Au—Ba^xiii	67.597 (2)
Au—Ba—Sb^iii	44.807 (3)	Sb^iii—Au—Ba^xiii	67.597 (2)
Sb^ii—Ba—Sb^iii	97.381 (7)	Sb^i—Au—Ba^xiii	139.663 (5)
Au^xix—Ba—Sb^iii	135.193 (3)	Ba—Au—Ba^xiii	82.619 (7)
Sb^i—Ba—Sb^iv	97.381 (7)	Ba^xii—Au—Ba^xiii	135.193 (3)
Au—Ba—Sb^iv	135.193 (3)	Sb^xi—Au—Ba^xiv	67.597 (2)
Sb^ii—Ba—Sb^iv	82.619 (7)	Sb^iii—Au—Ba^xiv	67.597 (2)
Au^xix—Ba—Sb^iv	44.807 (3)	Sb^i—Au—Ba^xiv	139.663 (5)
Sb^i—Ba—Au^v	135.193 (3)	Ba—Au—Ba^xiv	135.193 (3)
Au—Ba—Au^v	97.381 (7)	Ba^xii—Au—Ba^xiv	82.619 (7)
Sb^ii—Ba—Au^v	44.807 (3)	Ba^xiii—Au—Ba^xiv	80.674 (10)
Au^xix—Ba—Au^v	82.619 (7)	Sb^xi—Au—Ba^xx	139.663 (5)
Sb^iii—Ba—Au^v	80.674 (10)	Sb^iii—Au—Ba^xx	67.597 (2)
Sb^iv—Ba—Au^v	99.326 (10)	Sb^i—Au—Ba^xx	67.597 (2)
Sb^i—Ba—Au^vi	44.807 (3)	Ba—Au—Ba^xx	80.674 (10)
Au—Ba—Au^vi	82.619 (7)	Ba^xii—Au—Ba^xx	82.619 (7)
Sb^ii—Ba—Au^vi	135.193 (3)	Ba^xiii—Au—Ba^xx	135.193 (3)
Au^xix—Ba—Au^vi	97.381 (7)	Ba^xiv—Au—Ba^xx	82.619 (7)
Sb^iii—Ba—Au^vi	99.326 (10)	Sb^xi—Au—Ba^xv	67.597 (2)
Sb^iv—Ba—Au^vi	80.674 (10)	Sb^iii—Au—Ba^xv	139.663 (5)
Sb^i—Ba—Sb^vii	82.619 (7)	Sb^i—Au—Ba^xv	67.597 (2)
Au—Ba—Sb^vii	99.326 (10)	Ba—Au—Ba^xv	82.619 (7)
Sb^ii—Ba—Sb^vii	97.381 (7)	Ba^xii—Au—Ba^xv	80.674 (10)
Au^xix—Ba—Sb^vii	80.674 (10)	Ba^xiii—Au—Ba^xv	82.619 (7)
Sb^iii—Ba—Sb^vii	82.619 (7)	Ba^xiv—Au—Ba^xv	135.193 (3)
Sb^iv—Ba—Sb^vii	97.381 (7)	Ba^xx—Au—Ba^xv	135.193 (3)
Au^v—Ba—Sb^vii	135.193 (3)	Au^xi—Sb—Au^iii	120
Au^vi—Ba—Sb^vii	44.807 (3)	Au^xi—Sb—Au^i	120
Sb^i—Ba—Sb^viii	97.381 (7)	Au^iii—Sb—Au^i	120
Au—Ba—Sb^viii	80.674 (10)	Au^xi—Sb—Ba^xvi	67.597 (2)
Sb^ii—Ba—Sb^viii	82.619 (7)	Au^iii—Sb—Ba^xvi	139.663 (5)
Au^xix—Ba—Sb^viii	99.326 (10)	Au^i—Sb—Ba^xvi	67.597 (2)
Sb^iii—Ba—Sb^viii	97.381 (7)	Au^xi—Sb—Ba^xx	139.663 (5)
Sb^iv—Ba—Sb^viii	82.619 (7)	Au^iii—Sb—Ba^xx	67.597 (2)
Au^v—Ba—Sb^viii	44.807 (3)	Au^i—Sb—Ba^xx	67.597 (2)
Au^vi—Ba—Sb^viii	135.193 (3)	Ba^xvi—Sb—Ba^xx	135.193 (3)
Sb^i—Ba—Au^ix	99.326 (10)	Au^xi—Sb—Ba^xiv	67.597 (2)
Au—Ba—Au^ix	82.619 (7)	Au^iii—Sb—Ba^xiv	67.597 (2)
Sb^ii—Ba—Au^ix	80.674 (10)	Au^i—Sb—Ba^xiv	139.663 (5)
Au^xix—Ba—Au^ix	97.381 (7)	Ba^xvi—Sb—Ba^xiv	135.193 (3)
Sb^iii—Ba—Au^ix	44.807 (3)	Ba^xx—Sb—Ba^xiv	82.619 (7)
Sb^iv—Ba—Au^ix	135.193 (3)	Au^xi—Sb—Ba^xvii	67.597 (2)
Au^v—Ba—Au^ix	97.381 (7)	Au^iii—Sb—Ba^xvii	67.597 (2)
Au^vi—Ba—Au^ix	82.619 (7)	Au^i—Sb—Ba^xvii	139.663 (5)
Sb^vii—Ba—Au^ix	44.807 (3)	Ba^xvi—Sb—Ba^xvii	82.619 (7)
Sb^viii—Ba—Au^ix	135.193 (3)	Ba^xx—Sb—Ba^xvii	135.193 (3)
Sb^i—Ba—Au^x	80.674 (10)	Ba^xiv—Sb—Ba^xvii	80.674 (10)
Au—Ba—Au^x	97.381 (7)	Au^xi—Sb—Ba^xviii	139.663 (5)
Sb^ii—Ba—Au^x	99.326 (10)	Au^iii—Sb—Ba^xviii	67.597 (2)
Au^xix—Ba—Au^x	82.619 (7)	Au^i—Sb—Ba^xviii	67.597 (2)
Sb^iii—Ba—Au^x	135.193 (3)	Ba^xvi—Sb—Ba^xviii	82.619 (7)
Sb^iv—Ba—Au^x	44.807 (3)	Ba^xx—Sb—Ba^xviii	80.674 (10)
Au^v—Ba—Au^x	82.619 (7)	Ba^xiv—Sb—Ba^xviii	135.193 (3)
Au^vi—Ba—Au^x	97.381 (7)	Ba^xvii—Sb—Ba^xviii	82.619 (7)
Sb^vii—Ba—Au^x	135.193 (3)	Au^xi—Sb—Ba^xii	67.597 (2)
Sb^viii—Ba—Au^x	44.807 (3)	Au^iii—Sb—Ba^xii	139.663 (5)
Sb^xi—Au—Sb^iii	120	Au^i—Sb—Ba^xii	67.597 (2)
Sb^xi—Au—Sb^i	120	Ba^xvi—Sb—Ba^xii	80.674 (10)
Sb^iii—Au—Sb^i	120	Ba^xx—Sb—Ba^xii	82.619 (7)
Sb^xi—Au—Ba	139.663 (5)	Ba^xiv—Sb—Ba^xii	82.619 (7)
Sb^iii—Au—Ba	67.597 (2)	Ba^xvii—Sb—Ba^xii	135.193 (3)
Sb^i—Au—Ba	67.597 (2)	Ba^xviii—Sb—Ba^xii	135.193 (3)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x−1, y−1, z−1; (iii) −x, −y+1, −z+1; (iv) x, y−1, z−1; (v) −x, −y+1, −z; (vi) x, y−1, z; (vii) −x, −y, −z+1; (viii) x, y, z−1; (ix) x−1, y−1, z; (x) −x+1, −y+1, −z; (xi) −x+1, −y+2, −z+1; (xii) −x+1, −y+1, z+1/2; (xiii) x, y+1, z; (xiv) −x, −y+1, z+1/2; (xv) x+1, y+1, z; (xvi) x+1, y+1, z+1; (xvii) x, y+1, z+1; (xviii) x, y, z+1; (xix) −x, −y, −z; (xx) −x, −y, z+1/2.