Trierbium nickel trialuminium digermanide, Er3NiAl3Ge2

Demchenko, G.; Kończyk, J.; Demchenko, P.; Bodak, O.; Marciniak, B.

doi:10.1107/S1600536805036779

Trierbium nickel trialuminium digermanide, Er₃NiAl₃Ge₂

G. Demchenko, J. Konczyk, P. Demchenko, O. Bodak and B. Marciniak

Single crystals of Er₃NiAl₃Ge₂ were synthesized from the corresponding elements by arc-melting. The new quaternary intermetallic compound crystallizes in the primitive hexagonal space group P $\overline{6}$ 2m and adopts the Y₃NiAl₃Ge₂ structure type [Zhao & Parthé (1990). Acta Cryst. C46, 2273-2276], with all atoms in special positions: Er and Al with site symmetry m2m, Ni with site symmetry $\overline{6}$ 2m, and Ge with $\overline{6}$ .. site symmetry.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805036779/wm6111sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805036779/wm6111Isup2.hkl Contains datablock I

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Key indicators

Single-crystal X-ray study
T = 295 K
Mean (i-Al) = 0.003 Å
R factor = 0.028
wR factor = 0.073
Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found



Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           32.32
           From the CIF: _reflns_number_total                244
           Count of symmetry unique reflns          151
           Completeness (_total/calc)            161.59%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured        93
           Fraction of Friedel pairs measured     0.616
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2004); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97.

Trialuminium trierbium digermanium nickel top

Crystal data top

Er₃NiAl₃Ge₂	D_x = 7.781 Mg m⁻³
M_r = 786.61	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P62m	Cell parameters from 1298 reflections
Hall symbol: P -6 -2	θ = 4.9–32.3°
a = 6.836 (1) Å	µ = 48.92 mm⁻¹
c = 4.1480 (9) Å	T = 295 K
V = 167.87 (5) Å³	Needle, metallic light grey
Z = 1	0.22 × 0.04 × 0.03 mm
F(000) = 335

Data collection top

Oxford Diffraction Xcalibur3 CCD diffractometer	244 independent reflections
Radiation source: fine-focus sealed tube	244 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.062
ω scans	θ_max = 32.3°, θ_min = 4.9°
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2005)	h = −10→10
T_min = 0.105, T_max = 0.237	k = −9→9
1371 measured reflections	l = −6→3

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0361P)² + 2.9965P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.028	(Δ/σ)_max < 0.001
wR(F²) = 0.073	Δρ_max = 2.98 e Å⁻³
S = 1.21	Δρ_min = −1.85 e Å⁻³
244 reflections	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
14 parameters	Extinction coefficient: 0.012 (2)
0 restraints	Absolute structure: Flack (1983), 93 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.09 (8)

Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Er	0.0000	0.40859 (11)	0.5000	0.0109 (3)
Ge	0.6667	0.3333	0.0000	0.0112 (5)
Ni	0.0000	0.0000	0.5000	0.0120 (8)
Al	0.7666 (8)	0.0000	0.0000	0.0073 (10)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Er	0.0100 (4)	0.0111 (3)	0.0113 (3)	0.00502 (19)	0.000	0.000
Ge	0.0106 (8)	0.0106 (8)	0.0124 (9)	0.0053 (4)	0.000	0.000
Ni	0.0110 (12)	0.0110 (12)	0.0140 (17)	0.0055 (6)	0.000	0.000
Al	0.0107 (19)	0.0054 (19)	0.0040 (17)	0.0027 (10)	0.000	0.000

Geometric parameters (Å, º) top

Er—Ni	2.7931 (9)	Ge—Er^xvi	2.9302 (4)
Er—Geⁱ	2.9302 (4)	Ni—Al^v	2.617 (4)
Er—Geⁱⁱ	2.9302 (4)	Ni—Al^xvii	2.617 (4)
Er—Geⁱⁱⁱ	2.9302 (4)	Ni—Alⁱ	2.617 (4)
Er—Ge^iv	2.9302 (4)	Ni—Al^xviii	2.617 (4)
Er—Alⁱ	3.1925 (7)	Ni—Alⁱⁱⁱ	2.617 (4)
Er—Al^v	3.193 (4)	Ni—Al^vi	2.617 (4)
Er—Al^vi	3.193 (4)	Ni—Er^viii	2.7931 (9)
Er—Alⁱⁱⁱ	3.1925 (7)	Ni—Er^xiv	2.7931 (9)
Er—Al^vii	3.208 (4)	Al—Ni^xi	2.617 (4)
Er—Al^viii	3.208 (4)	Al—Ni^xiii	2.617 (4)
Er—Er^ix	3.5853 (7)	Al—Ge^xix	2.686 (4)
Ge—Al	2.686 (4)	Al—Al^xx	2.763 (10)
Ge—Al^x	2.686 (4)	Al—Al^xxi	2.763 (10)
Ge—Al^vi	2.686 (4)	Al—Er^xi	3.1925 (7)
Ge—Er^xi	2.9302 (4)	Al—Er^xxii	3.1925 (7)
Ge—Er^xii	2.9302 (4)	Al—Er^xiii	3.1925 (7)
Ge—Er^xiii	2.9302 (4)	Al—Er^x	3.1925 (7)
Ge—Er^xiv	2.9302 (4)	Al—Er^xii	3.208 (4)
Ge—Er^xv	2.9302 (4)	Al—Er^xiv	3.208 (4)

Ni—Er—Geⁱ	102.314 (15)	Al^v—Ni—Al^xvii	144.50 (8)
Ni—Er—Geⁱⁱ	102.314 (15)	Al^v—Ni—Alⁱ	144.50 (8)
Geⁱ—Er—Geⁱⁱ	155.37 (3)	Al^xvii—Ni—Alⁱ	63.74 (16)
Ni—Er—Geⁱⁱⁱ	102.314 (15)	Al^v—Ni—Al^xviii	63.74 (16)
Geⁱ—Er—Geⁱⁱⁱ	90.112 (16)	Al^xvii—Ni—Al^xviii	104.9 (2)
Geⁱⁱ—Er—Geⁱⁱⁱ	84.669 (15)	Alⁱ—Ni—Al^xviii	144.50 (8)
Ni—Er—Ge^iv	102.314 (15)	Al^v—Ni—Alⁱⁱⁱ	63.74 (16)
Geⁱ—Er—Ge^iv	84.669 (15)	Al^xvii—Ni—Alⁱⁱⁱ	144.50 (8)
Geⁱⁱ—Er—Ge^iv	90.112 (16)	Alⁱ—Ni—Alⁱⁱⁱ	104.9 (2)
Geⁱⁱⁱ—Er—Ge^iv	155.37 (3)	Al^xviii—Ni—Alⁱⁱⁱ	63.74 (16)
Ni—Er—Alⁱ	51.32 (7)	Al^v—Ni—Al^vi	104.9 (2)
Geⁱ—Er—Alⁱ	51.83 (9)	Al^xvii—Ni—Al^vi	63.74 (16)
Geⁱⁱ—Er—Alⁱ	152.20 (10)	Alⁱ—Ni—Al^vi	63.74 (16)
Geⁱⁱⁱ—Er—Alⁱ	107.56 (8)	Al^xviii—Ni—Al^vi	144.50 (8)
Ge^iv—Er—Alⁱ	87.99 (5)	Alⁱⁱⁱ—Ni—Al^vi	144.50 (8)
Ni—Er—Al^v	51.32 (7)	Al^v—Ni—Er^viii	127.57 (10)
Geⁱ—Er—Al^v	152.20 (10)	Al^xvii—Ni—Er^viii	72.25 (4)
Geⁱⁱ—Er—Al^v	51.83 (9)	Alⁱ—Ni—Er^viii	72.25 (4)
Geⁱⁱⁱ—Er—Al^v	87.99 (5)	Al^xviii—Ni—Er^viii	72.25 (4)
Ge^iv—Er—Al^v	107.56 (8)	Alⁱⁱⁱ—Ni—Er^viii	72.25 (4)
Alⁱ—Er—Al^v	102.63 (15)	Al^vi—Ni—Er^viii	127.57 (10)
Ni—Er—Al^vi	51.32 (7)	Al^v—Ni—Er^xiv	72.25 (4)
Geⁱ—Er—Al^vi	87.99 (5)	Al^xvii—Ni—Er^xiv	72.25 (4)
Geⁱⁱ—Er—Al^vi	107.56 (8)	Alⁱ—Ni—Er^xiv	127.57 (10)
Geⁱⁱⁱ—Er—Al^vi	152.20 (10)	Al^xviii—Ni—Er^xiv	72.25 (4)
Ge^iv—Er—Al^vi	51.83 (9)	Alⁱⁱⁱ—Ni—Er^xiv	127.57 (10)
Alⁱ—Er—Al^vi	51.29 (19)	Al^vi—Ni—Er^xiv	72.25 (4)
Al^v—Er—Al^vi	81.03 (2)	Er^viii—Ni—Er^xiv	120.0
Ni—Er—Alⁱⁱⁱ	51.32 (7)	Al^v—Ni—Er	72.25 (4)
Geⁱ—Er—Alⁱⁱⁱ	107.56 (8)	Al^xvii—Ni—Er	127.57 (10)
Geⁱⁱ—Er—Alⁱⁱⁱ	87.99 (5)	Alⁱ—Ni—Er	72.25 (4)
Geⁱⁱⁱ—Er—Alⁱⁱⁱ	51.83 (9)	Al^xviii—Ni—Er	127.57 (10)
Ge^iv—Er—Alⁱⁱⁱ	152.20 (10)	Alⁱⁱⁱ—Ni—Er	72.25 (4)
Alⁱ—Er—Alⁱⁱⁱ	81.03 (2)	Al^vi—Ni—Er	72.25 (4)
Al^v—Er—Alⁱⁱⁱ	51.3 (2)	Er^viii—Ni—Er	120.0
Al^vi—Er—Alⁱⁱⁱ	102.63 (15)	Er^xiv—Ni—Er	120.0
Ni—Er—Al^vii	139.72 (7)	Ni^xi—Al—Ni^xiii	104.9 (2)
Geⁱ—Er—Al^vii	107.15 (5)	Ni^xi—Al—Ge	114.436 (15)
Geⁱⁱ—Er—Al^vii	51.66 (4)	Ni^xiii—Al—Ge	114.436 (15)
Geⁱⁱⁱ—Er—Al^vii	51.66 (4)	Ni^xi—Al—Ge^xix	114.436 (15)
Ge^iv—Er—Al^vii	107.15 (5)	Ni^xiii—Al—Ge^xix	114.436 (15)
Alⁱ—Er—Al^vii	153.75 (9)	Ge—Al—Ge^xix	94.55 (18)
Al^v—Er—Al^vii	93.26 (10)	Ni^xi—Al—Al^xx	58.13 (8)
Al^vi—Er—Al^vii	153.75 (9)	Ni^xiii—Al—Al^xx	58.13 (8)
Alⁱⁱⁱ—Er—Al^vii	93.26 (10)	Ge—Al—Al^xx	102.73 (9)
Ni—Er—Al^viii	139.72 (7)	Ge^xix—Al—Al^xx	162.73 (9)
Geⁱ—Er—Al^viii	51.66 (4)	Ni^xi—Al—Al^xxi	58.13 (8)
Geⁱⁱ—Er—Al^viii	107.15 (5)	Ni^xiii—Al—Al^xxi	58.13 (8)
Geⁱⁱⁱ—Er—Al^viii	107.15 (5)	Ge—Al—Al^xxi	162.73 (9)
Ge^iv—Er—Al^viii	51.66 (4)	Ge^xix—Al—Al^xxi	102.73 (9)
Alⁱ—Er—Al^viii	93.26 (10)	Al^xx—Al—Al^xxi	60.0
Al^v—Er—Al^viii	153.75 (9)	Ni^xi—Al—Er^xi	56.43 (3)
Al^vi—Er—Al^viii	93.26 (10)	Ni^xiii—Al—Er^xi	118.49 (13)
Alⁱⁱⁱ—Er—Al^viii	153.75 (9)	Ge—Al—Er^xi	59.05 (3)
Al^vii—Er—Al^viii	80.55 (13)	Ge^xix—Al—Er^xi	126.79 (14)
Ni—Er—Er^ix	77.57 (2)	Al^xx—Al—Er^xi	64.36 (10)
Geⁱ—Er—Er^ix	52.282 (6)	Al^xxi—Al—Er^xi	108.96 (10)
Geⁱⁱ—Er—Er^ix	134.714 (7)	Ni^xi—Al—Er^xxii	118.49 (13)
Geⁱⁱⁱ—Er—Er^ix	52.282 (6)	Ni^xiii—Al—Er^xxii	56.43 (3)
Ge^iv—Er—Er^ix	134.714 (7)	Ge—Al—Er^xxii	126.79 (14)
Alⁱ—Er—Er^ix	56.14 (9)	Ge^xix—Al—Er^xxii	59.05 (3)
Al^v—Er—Er^ix	106.74 (11)	Al^xx—Al—Er^xxii	108.96 (10)
Al^vi—Er—Er^ix	106.74 (11)	Al^xxi—Al—Er^xxii	64.36 (10)
Alⁱⁱⁱ—Er—Er^ix	56.14 (9)	Er^xi—Al—Er^xxii	172.9 (2)
Al^vii—Er—Er^ix	99.451 (18)	Ni^xi—Al—Er^xiii	118.49 (13)
Al^viii—Er—Er^ix	99.451 (18)	Ni^xiii—Al—Er^xiii	56.43 (3)
Al—Ge—Al^x	120.0	Ge—Al—Er^xiii	59.05 (3)
Al—Ge—Al^vi	120.0	Ge^xix—Al—Er^xiii	126.79 (14)
Al^x—Ge—Al^vi	120.0	Al^xx—Al—Er^xiii	64.36 (10)
Al—Ge—Er^xi	69.12 (6)	Al^xxi—Al—Er^xiii	108.96 (10)
Al^x—Ge—Er^xi	69.51 (6)	Er^xi—Al—Er^xiii	81.03 (2)
Al^vi—Ge—Er^xi	134.943 (8)	Er^xxii—Al—Er^xiii	98.52 (3)
Al—Ge—Er^xii	69.51 (6)	Ni^xi—Al—Er^x	56.43 (3)
Al^x—Ge—Er^xii	134.943 (8)	Ni^xiii—Al—Er^x	118.49 (13)
Al^vi—Ge—Er^xii	69.12 (6)	Ge—Al—Er^x	126.79 (14)
Er^xi—Ge—Er^xii	138.633 (6)	Ge^xix—Al—Er^x	59.05 (3)
Al—Ge—Er^xiii	69.12 (6)	Al^xx—Al—Er^x	108.96 (10)
Al^x—Ge—Er^xiii	69.51 (6)	Al^xxi—Al—Er^x	64.36 (10)
Al^vi—Ge—Er^xiii	134.943 (8)	Er^xi—Al—Er^x	98.52 (3)
Er^xi—Ge—Er^xiii	90.112 (16)	Er^xxii—Al—Er^x	81.03 (2)
Er^xii—Ge—Er^xiii	75.436 (13)	Er^xiii—Al—Er^x	172.9 (2)
Al—Ge—Er^xiv	69.51 (6)	Ni^xi—Al—Er^xii	167.84 (17)
Al^x—Ge—Er^xiv	134.943 (8)	Ni^xiii—Al—Er^xii	87.29 (4)
Al^vi—Ge—Er^xiv	69.12 (6)	Ge—Al—Er^xii	58.83 (9)
Er^xi—Ge—Er^xiv	75.436 (13)	Ge^xix—Al—Er^xii	58.83 (9)
Er^xii—Ge—Er^xiv	90.112 (16)	Al^xx—Al—Er^xii	131.35 (5)
Er^xiii—Ge—Er^xiv	138.633 (6)	Al^xxi—Al—Er^xii	131.35 (5)
Al—Ge—Er^xv	134.943 (8)	Er^xi—Al—Er^xii	117.87 (12)
Al^x—Ge—Er^xv	69.12 (6)	Er^xxii—Al—Er^xii	68.13 (5)
Al^vi—Ge—Er^xv	69.51 (6)	Er^xiii—Al—Er^xii	68.13 (5)
Er^xi—Ge—Er^xv	75.436 (13)	Er^x—Al—Er^xii	117.87 (12)
Er^xii—Ge—Er^xv	138.633 (6)	Ni^xi—Al—Er^xiv	87.29 (4)
Er^xiii—Ge—Er^xv	138.633 (6)	Ni^xiii—Al—Er^xiv	167.84 (17)
Er^xiv—Ge—Er^xv	75.436 (13)	Ge—Al—Er^xiv	58.83 (9)
Al—Ge—Er^xvi	134.943 (8)	Ge^xix—Al—Er^xiv	58.83 (9)
Al^x—Ge—Er^xvi	69.12 (6)	Al^xx—Al—Er^xiv	131.35 (5)
Al^vi—Ge—Er^xvi	69.51 (6)	Al^xxi—Al—Er^xiv	131.35 (5)
Er^xi—Ge—Er^xvi	138.633 (6)	Er^xi—Al—Er^xiv	68.13 (5)
Er^xii—Ge—Er^xvi	75.436 (13)	Er^xxii—Al—Er^xiv	117.87 (12)
Er^xiii—Ge—Er^xvi	75.436 (13)	Er^xiii—Al—Er^xiv	117.87 (12)
Er^xiv—Ge—Er^xvi	138.633 (6)	Er^x—Al—Er^xiv	68.13 (5)
Er^xv—Ge—Er^xvi	90.112 (16)	Er^xii—Al—Er^xiv	80.55 (13)

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

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