Na₂ZnGe

The structure of disodium zinc germanide, Na₂ZnGe, has been determined from single-crystal data and is reported for the first time. The compound crystallizes in the Na₂CuAs structure type. The structure is built of Na⁺ ions (8g position) and infinite zigzag chains of (ZnGe)^2- parallel to the c axis (Zn and Ge atoms are in 4b and 4c positions, respectively).

Key indicators

• Single-crystal X-ray study
• T = 167 K
• Mean [sigma](e-Zn)= 0.000 Å
• R factor = 0.016
• wR factor = 0.033
• Data-to-parameter ratio = 33.7

checkCIF/PLATON results

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Computing details

Data collection: APEX2 (Brucker, 2003); cell refinement: APEX2; data reduction: SAINT-Plus (Brucker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: WinGX (Farrugia, 1999).

disodium zinc germanide

Crystal data

Na2ZnGe	F(000) = 336
Mr = 183.94	Dx = 3.257 Mg m^−3
Orthorhombic, Cmcm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2c 2	Cell parameters from 506 reflections
a = 9.1922 (12) Å	θ = 3.5–36.3°
b = 7.4198 (9) Å	µ = 14.37 mm^−1
c = 5.5002 (7) Å	T = 167 K
V = 375.14 (8) Å^3	Needle, silver
Z = 4	0.12 × 0.12 × 0.08 mm

Data collection

Bruker X8 APEX-II 4K CCD area-detector diffractometer	506 independent reflections
Radiation source: fine-focus sealed tube	459 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.025
φ and ω scans	θmax = 36.3°, θmin = 3.5°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −13→15
Tmin = 0.201, Tmax = 0.318	k = −12→10
2315 measured reflections	l = −9→7

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.016	Secondary atom site location: difference Fourier map
wR(F^2) = 0.033	w = 1/[σ^2(Fo^2) + (0.0139P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.12	(Δ/σ)max < 0.001
506 reflections	Δρmax = 0.45 e Å^−3
15 parameters	Δρmin = −1.12 e Å^−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.

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 (Ų)

	x	y	z	Uiso*/Ueq
Ge1	0.5000	0.26858 (3)	0.2500	0.00887 (6)
Zn2	0.5000	0.0000	0.0000	0.01050 (7)
Na3	0.17479 (7)	0.14055 (8)	0.2500	0.01569 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ge1	0.01082 (10)	0.00681 (11)	0.00899 (10)	0.000	0.000	0.000
Zn2	0.01324 (11)	0.00920 (13)	0.00904 (11)	0.000	0.000	−0.00179 (8)
Na3	0.0131 (3)	0.0166 (3)	0.0174 (3)	−0.0007 (2)	0.000	0.000

Geometric parameters (Å, º)

Ge1—Zn2	2.4212 (3)	Zn2—Na3^xii	3.4037 (6)
Ge1—Zn2^i	2.4212 (3)	Zn2—Na3^xiii	3.4518 (7)
Ge1—Na3	3.1367 (7)	Zn2—Na3^ii	3.4518 (7)
Ge1—Na3^ii	3.1367 (7)	Zn2—Na3^ix	3.4518 (7)
Ge1—Na3^iii	3.1935 (7)	Zn2—Na3	3.4518 (7)
Ge1—Na3^iv	3.1935 (7)	Na3—Ge1^xiv	3.1935 (7)
Ge1—Na3^v	3.2556 (5)	Na3—Na3^xv	3.2134 (13)
Ge1—Na3^vi	3.2556 (5)	Na3—Ge1^vi	3.2556 (5)
Ge1—Na3^vii	3.2556 (5)	Na3—Ge1^vii	3.2556 (5)
Ge1—Na3^viii	3.2556 (5)	Na3—Zn2^xvi	3.4037 (6)
Zn2—Ge1^ix	2.4212 (3)	Na3—Zn2^xvii	3.4037 (6)
Zn2—Zn2^i	2.7501 (4)	Na3—Na3^xiii	3.4515 (8)
Zn2—Zn2^x	2.7501 (4)	Na3—Na3^xviii	3.4515 (8)
Zn2—Na3^viii	3.4037 (6)	Na3—Zn2^i	3.4518 (7)
Zn2—Na3^xi	3.4037 (6)	Na3—Na3^vii	3.4804 (8)
Zn2—Na3^vi	3.4037 (6)
Zn2—Ge1—Zn2^i	69.211 (11)	Na3^xiii—Zn2—Na3^ii	180.0
Zn2—Ge1—Na3	75.565 (10)	Ge1^ix—Zn2—Na3^ix	61.647 (10)
Zn2^i—Ge1—Na3	75.565 (10)	Ge1—Zn2—Na3^ix	118.353 (10)
Zn2—Ge1—Na3^ii	75.565 (10)	Zn2^i—Zn2—Na3^ix	113.476 (5)
Zn2^i—Ge1—Na3^ii	75.565 (10)	Zn2^x—Zn2—Na3^ix	66.524 (6)
Na3—Ge1—Na3^ii	144.74 (2)	Na3^viii—Zn2—Na3^ix	70.549 (10)
Zn2—Ge1—Na3^iii	135.343 (8)	Na3^xi—Zn2—Na3^ix	109.451 (10)
Zn2^i—Ge1—Na3^iii	135.343 (8)	Na3^vi—Zn2—Na3^ix	118.986 (12)
Na3—Ge1—Na3^iii	137.84 (2)	Na3^xii—Zn2—Na3^ix	61.014 (12)
Na3^ii—Ge1—Na3^iii	77.424 (11)	Na3^xiii—Zn2—Na3^ix	120.005 (17)
Zn2—Ge1—Na3^iv	135.343 (8)	Na3^ii—Zn2—Na3^ix	59.995 (17)
Zn2^i—Ge1—Na3^iv	135.343 (8)	Ge1^ix—Zn2—Na3	118.353 (10)
Na3—Ge1—Na3^iv	77.424 (11)	Ge1—Zn2—Na3	61.647 (10)
Na3^ii—Ge1—Na3^iv	137.84 (2)	Zn2^i—Zn2—Na3	66.524 (5)
Na3^iii—Ge1—Na3^iv	60.41 (2)	Zn2^x—Zn2—Na3	113.476 (6)
Zn2—Ge1—Na3^v	130.556 (13)	Na3^viii—Zn2—Na3	109.451 (10)
Zn2^i—Ge1—Na3^v	71.984 (12)	Na3^xi—Zn2—Na3	70.549 (10)
Na3—Ge1—Na3^v	122.212 (11)	Na3^vi—Zn2—Na3	61.014 (12)
Na3^ii—Ge1—Na3^v	65.945 (13)	Na3^xii—Zn2—Na3	118.986 (12)
Na3^iii—Ge1—Na3^v	64.706 (14)	Na3^xiii—Zn2—Na3	59.995 (17)
Na3^iv—Ge1—Na3^v	93.975 (14)	Na3^ii—Zn2—Na3	120.005 (17)
Zn2—Ge1—Na3^vi	71.984 (12)	Na3^ix—Zn2—Na3	180.00 (2)
Zn2^i—Ge1—Na3^vi	130.556 (13)	Ge1—Na3—Ge1^xiv	137.84 (2)
Na3—Ge1—Na3^vi	65.945 (13)	Ge1—Na3—Na3^xv	162.370 (12)
Na3^ii—Ge1—Na3^vi	122.212 (11)	Ge1^xiv—Na3—Na3^xv	59.794 (12)
Na3^iii—Ge1—Na3^vi	93.975 (14)	Ge1—Na3—Ge1^vi	114.055 (13)
Na3^iv—Ge1—Na3^vi	64.706 (14)	Ge1^xiv—Na3—Ge1^vi	86.025 (14)
Na3^v—Ge1—Na3^vi	156.10 (2)	Na3^xv—Na3—Ge1^vi	60.428 (11)
Zn2—Ge1—Na3^vii	130.556 (13)	Ge1—Na3—Ge1^vii	114.055 (13)
Zn2^i—Ge1—Na3^vii	71.984 (12)	Ge1^xiv—Na3—Ge1^vii	86.025 (14)
Na3—Ge1—Na3^vii	65.945 (13)	Na3^xv—Na3—Ge1^vii	60.428 (11)
Na3^ii—Ge1—Na3^vii	122.212 (11)	Ge1^vi—Na3—Ge1^vii	115.28 (2)
Na3^iii—Ge1—Na3^vii	93.975 (14)	Ge1—Na3—Zn2^xvi	102.272 (18)
Na3^iv—Ge1—Na3^vii	64.706 (14)	Ge1^xiv—Na3—Zn2^xvi	116.084 (19)
Na3^v—Ge1—Na3^vii	59.14 (2)	Na3^xv—Na3—Zn2^xvi	61.834 (11)
Na3^vi—Ge1—Na3^vii	115.28 (2)	Ge1^vi—Na3—Zn2^xvi	86.906 (16)
Zn2—Ge1—Na3^viii	71.984 (12)	Ge1^vii—Na3—Zn2^xvi	42.567 (7)
Zn2^i—Ge1—Na3^viii	130.556 (13)	Ge1—Na3—Zn2^xvii	102.272 (18)
Na3—Ge1—Na3^viii	122.212 (11)	Ge1^xiv—Na3—Zn2^xvii	116.084 (19)
Na3^ii—Ge1—Na3^viii	65.945 (13)	Na3^xv—Na3—Zn2^xvii	61.834 (11)
Na3^iii—Ge1—Na3^viii	64.706 (14)	Ge1^vi—Na3—Zn2^xvii	42.567 (7)
Na3^iv—Ge1—Na3^viii	93.975 (14)	Ge1^vii—Na3—Zn2^xvii	86.906 (16)
Na3^v—Ge1—Na3^viii	115.28 (2)	Zn2^xvi—Na3—Zn2^xvii	47.655 (11)
Na3^vi—Ge1—Na3^viii	59.14 (2)	Ge1—Na3—Na3^xiii	100.545 (4)
Na3^vii—Ge1—Na3^viii	156.10 (2)	Ge1^xiv—Na3—Na3^xiii	58.518 (16)
Ge1^ix—Zn2—Ge1	180.000 (6)	Na3^xv—Na3—Na3^xiii	90.0
Ge1^ix—Zn2—Zn2^i	124.605 (5)	Ge1^vi—Na3—Na3^xiii	56.776 (9)
Ge1—Zn2—Zn2^i	55.395 (6)	Ge1^vii—Na3—Na3^xiii	142.96 (2)
Ge1^ix—Zn2—Zn2^x	55.395 (6)	Zn2^xvi—Na3—Na3^xiii	142.691 (13)
Ge1—Zn2—Zn2^x	124.605 (6)	Zn2^xvii—Na3—Na3^xiii	98.720 (12)
Zn2^i—Zn2—Zn2^x	180.0	Ge1—Na3—Na3^xviii	100.545 (4)
Ge1^ix—Zn2—Na3^viii	114.552 (10)	Ge1^xiv—Na3—Na3^xviii	58.518 (16)
Ge1—Zn2—Na3^viii	65.448 (10)	Na3^xv—Na3—Na3^xviii	90.0
Zn2^i—Zn2—Na3^viii	113.827 (5)	Ge1^vi—Na3—Na3^xviii	142.96 (2)
Zn2^x—Zn2—Na3^viii	66.173 (5)	Ge1^vii—Na3—Na3^xviii	56.776 (9)
Ge1^ix—Zn2—Na3^xi	65.448 (10)	Zn2^xvi—Na3—Na3^xviii	98.720 (12)
Ge1—Zn2—Na3^xi	114.552 (10)	Zn2^xvii—Na3—Na3^xviii	142.691 (13)
Zn2^i—Zn2—Na3^xi	66.173 (5)	Na3^xiii—Na3—Na3^xviii	105.65 (3)
Zn2^x—Zn2—Na3^xi	113.827 (5)	Ge1—Na3—Zn2^i	42.788 (10)
Na3^viii—Zn2—Na3^xi	180.000 (13)	Ge1^xiv—Na3—Zn2^i	100.057 (17)
Ge1^ix—Zn2—Na3^vi	114.552 (10)	Na3^xv—Na3—Zn2^i	150.003 (9)
Ge1—Zn2—Na3^vi	65.448 (10)	Ge1^vi—Na3—Zn2^i	145.738 (13)
Zn2^i—Zn2—Na3^vi	113.827 (5)	Ge1^vii—Na3—Zn2^i	98.828 (10)
Zn2^x—Zn2—Na3^vi	66.173 (5)	Zn2^xvi—Na3—Zn2^i	118.986 (12)
Na3^viii—Zn2—Na3^vi	56.33 (2)	Zn2^xvii—Na3—Zn2^i	143.75 (2)
Na3^xi—Zn2—Na3^vi	123.67 (2)	Na3^xiii—Na3—Zn2^i	97.750 (16)
Ge1^ix—Zn2—Na3^xii	65.448 (10)	Na3^xviii—Na3—Zn2^i	60.003 (8)
Ge1—Zn2—Na3^xii	114.552 (10)	Ge1—Na3—Zn2	42.788 (10)
Zn2^i—Zn2—Na3^xii	66.173 (5)	Ge1^xiv—Na3—Zn2	100.057 (17)
Zn2^x—Zn2—Na3^xii	113.827 (5)	Na3^xv—Na3—Zn2	150.003 (8)
Na3^viii—Zn2—Na3^xii	123.67 (2)	Ge1^vi—Na3—Zn2	98.828 (10)
Na3^xi—Zn2—Na3^xii	56.33 (2)	Ge1^vii—Na3—Zn2	145.738 (13)
Na3^vi—Zn2—Na3^xii	180.00 (2)	Zn2^xvi—Na3—Zn2	143.75 (2)
Ge1^ix—Zn2—Na3^xiii	61.647 (10)	Zn2^xvii—Na3—Zn2	118.986 (12)
Ge1—Zn2—Na3^xiii	118.353 (10)	Na3^xiii—Na3—Zn2	60.003 (8)
Zn2^i—Zn2—Na3^xiii	113.476 (5)	Na3^xviii—Na3—Zn2	97.750 (16)
Zn2^x—Zn2—Na3^xiii	66.524 (5)	Zn2^i—Na3—Zn2	46.951 (11)
Na3^viii—Zn2—Na3^xiii	118.986 (12)	Ge1—Na3—Na3^vii	58.669 (18)
Na3^xi—Zn2—Na3^xiii	61.014 (12)	Ge1^xiv—Na3—Na3^vii	127.099 (17)
Na3^vi—Zn2—Na3^xiii	70.549 (10)	Na3^xv—Na3—Na3^vii	113.409 (19)
Na3^xii—Zn2—Na3^xiii	109.451 (10)	Ge1^vi—Na3—Na3^vii	140.08 (3)
Ge1^ix—Zn2—Na3^ii	118.353 (10)	Ge1^vii—Na3—Na3^vii	55.385 (12)
Ge1—Zn2—Na3^ii	61.647 (10)	Zn2^xvi—Na3—Na3^vii	60.175 (17)
Zn2^i—Zn2—Na3^ii	66.524 (5)	Zn2^xvii—Na3—Na3^vii	98.11 (3)
Zn2^x—Zn2—Na3^ii	113.476 (5)	Na3^xiii—Na3—Na3^vii	155.73 (2)
Na3^viii—Zn2—Na3^ii	61.014 (12)	Na3^xviii—Na3—Na3^vii	69.660 (9)
Na3^xi—Zn2—Na3^ii	118.986 (12)	Zn2^i—Na3—Na3^vii	58.812 (17)
Na3^vi—Zn2—Na3^ii	109.451 (10)	Zn2—Na3—Na3^vii	96.41 (2)
Na3^xii—Zn2—Na3^ii	70.549 (10)

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