Gadolinium scandium germanide, Gd2Sc3Ge4

Misra, S.; Miller, G.J.

doi:10.1107/S1600536809007211

Gadolinium scandium germanide, Gd₂Sc₃Ge₄

Gd₂Sc₃Ge₄ adopts the orthorhombic Pu₅Rh₄-type structure. The crystal structure contains six sites in the asymmetric unit: two sites are statistically occupied by rare-earth atoms with Gd:Sc ratios of 0.967 (4):0.033 (4) and 0.031 (3):0.969 (3), one site (.m. symmetry) is occupied by Sc atoms, and three distinct sites (two of which with .m. symmetry) are occupied by Ge atoms. The rare-earth atoms form two-dimensional slabs with Ge atoms occupying the trigonal-prismatic voids.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536809007211/mg2062sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536809007211/mg2062Isup2.hkl Contains datablock I

checkCIF report

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (Ge-Sc) = 0.003 Å
Disorder in main residue
R factor = 0.031
wR factor = 0.066
Data-to-parameter ratio = 19.6

checkCIF/PLATON results

No syntax errors found



Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
PLAT301_ALERT_3_C Main Residue  Disorder .........................      20.00 Perc.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?

Alert level G
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              SC2  -GE1  -GD2     2.664   1.555   2.664
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              SC2  -GE1  -GD2     6.657   1.555   6.657
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              GD1  -GE1  -SC1     6.556   1.555   6.556
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              SC2  -GE2  -GD2     8.665   1.555   8.665
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              SC2  -GE2  -GD2     2.564   1.555   2.564
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              SC2  -GE2  -GD2     3.656   1.555   3.656
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              GD2  -GE2  -SC2     5.666   1.555   5.666
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              SC2  -GE3  -GD2     3.657   1.555   3.657
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              SC2  -GE3  -GD2     5.667   1.555   5.667
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              GD1  -GE3  -SC1     8.766   1.555   8.766
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.
              GD1  -GE3  -SC1     2.665   1.555   2.665

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

   5 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
   1 ALERT type 3 Indicator that the structure quality may be low
  11 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Comment top

Continuing our efforts in mixed rare-earth systems bearing the formula (R_1-_xR'_x)₅T₄, where T = Si, Ge, Ga, Sn, we have studied the effect of substitution of Gd by nonmagnetic Sc. Gd₂Sc₃Ge₄ crystallizes in the orthorhombic Pu₅Rh₄-type structure (Cromer, 1977). Two 3²434 nets built up of Gd and Sc atoms are placed over one another to form two-dimensional slabs with additional Sc atoms in pseudo-cubic coordination and Ge atoms in trigonal prismatic voids (Fig. 1).

The two metal sites situated at the edges of the cube (M1 and M2) exhibit mixed site occupancies, with Gd (the larger atom; Shannon, 1976) having a preference for the M1 site and Sc (the smaller atom; Shannon, 1976) having a preference for the M2 site. The M3 site is completely occupied by Sc atom. This disordered model which introduces two additional refinement parameters yields a statistically significant improvement over various ordered models, at the 0.5% significance level according to a Hamilton's significance test on the crystallographic R factor (Hamilton, 1965).

The Ge1–Ge1 distances are intermediate between those in Gd₅Ga₂Ge₂ [2.741 (1) Å; Gd₅Si₄-type (Holtzberg et al., 1967)] and Gd₅Ga_0.7Ge_3.3 [3.461 (5) Å; Sm₅Ge₄-type (Smith et al., 1967)] (Mozharivskyj et al., 2003).

Related literature top

The title compound adopts the Pu₅Rh₄-type structure (Cromer, 1977). For Ge···Ge distances, see: Mozharivskyj et al. (2003); Holtzberg et al. (1967); Smith et al. (1967). For atomic radii. see: Shannon (1976). For the Hamilton significance test, see: Hamilton (1965). For related literature, see: Misra & Miller (2008).

Experimental top

Gd₂Sc₃Ge₄ was prepared by arc-melting pieces of the constituent elements (Gd, 99.99 wt. %, Materials Preparation Center, Ames Laboratory; Sc, 99.99 wt. %, Materials Preparation Center, Ames Laboratory; Ge, 99.9999 wt. %, Alfa Aesar) in an argon atmosphere on a water-cooled copper hearth. The ingot had a total weight of ca. 0.8 g and was remelted six times with the button being turned over after each melting to ensure homogeneity. Weight losses during melting were less than 0.1 wt. %.

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SMART (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

Fig. 1. View of Gd₂Sc₃Ge₄ along [001], with displacement ellipsoids drawn at the 99 % probability level.

Diadolinium triscandium tetragermanide top

Crystal data top

Gd₂Sc₃Ge₄	F(000) = 1276
M_r = 739.74	D_x = 6.419 Mg m⁻³
Orthorhombic, Pnma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2n	Cell parameters from 6182 reflections
a = 7.2445 (13) Å	θ = 3.1–27.8°
b = 14.101 (3) Å	µ = 34.91 mm⁻¹
c = 7.4930 (14) Å	T = 298 K
V = 765.4 (2) Å³	Plate, grey
Z = 4	0.06 × 0.05 × 0.01 mm

Data collection top

Bruker SMART CCD area-detector diffractometer	958 independent reflections
Radiation source: fine-focus sealed tube	816 reflections with I > 2s(I)
Graphite monochromator	R_int = 0.070
ϕ and ω scans	θ_max = 28.2°, θ_min = 2.9°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −9→9
T_min = 0.127, T_max = 0.705	k = −17→18
6182 measured reflections	l = −9→9

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.031	w = 1/[σ²(F_o²) + (0.0171P)² + 3.8343P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.066	(Δ/σ)_max = 0.001
S = 1.05	Δρ_max = 2.20 e Å⁻³
958 reflections	Δρ_min = −1.44 e Å⁻³
49 parameters	Extinction correction: SHELXL97 (Bruker, 2002), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00245 (16)

Crystal data top

Gd₂Sc₃Ge₄	V = 765.4 (2) Å³
M_r = 739.74	Z = 4
Orthorhombic, Pnma	Mo Kα radiation
a = 7.2445 (13) Å	µ = 34.91 mm⁻¹
b = 14.101 (3) Å	T = 298 K
c = 7.4930 (14) Å	0.06 × 0.05 × 0.01 mm

Data collection top

Bruker SMART CCD area-detector diffractometer	958 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2002)	816 reflections with I > 2s(I)
T_min = 0.127, T_max = 0.705	R_int = 0.070
6182 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.031	49 parameters
wR(F²) = 0.066	0 restraints
S = 1.05	Δρ_max = 2.20 e Å⁻³
958 reflections	Δρ_min = −1.44 e Å⁻³

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	Occ. (<1)
Gd1	0.99788 (5)	0.40395 (3)	0.17641 (5)	0.00746 (16)	0.967 (4)
Sc1	0.99788 (5)	0.40395 (3)	0.17641 (5)	0.00746 (16)	0.033 (4)
Gd2	0.6602 (2)	0.37594 (9)	0.83229 (17)	0.0081 (5)	0.031 (3)
Sc2	0.6602 (2)	0.37594 (9)	0.83229 (17)	0.0081 (5)	0.969 (3)
Sc3	0.1761 (3)	0.7500	0.5005 (3)	0.0072 (4)
Ge1	0.82216 (12)	0.45888 (6)	0.54068 (11)	0.0091 (2)
Ge2	0.03997 (16)	0.7500	0.12561 (16)	0.0081 (3)
Ge3	0.30680 (16)	0.7500	0.86322 (15)	0.0081 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Gd1	0.0064 (2)	0.0085 (2)	0.0074 (2)	0.00025 (14)	0.00024 (15)	0.00013 (15)
Sc1	0.0064 (2)	0.0085 (2)	0.0074 (2)	0.00025 (14)	0.00024 (15)	0.00013 (15)
Gd2	0.0095 (8)	0.0083 (7)	0.0065 (8)	0.0000 (5)	0.0006 (5)	0.0001 (5)
Sc2	0.0095 (8)	0.0083 (7)	0.0065 (8)	0.0000 (5)	0.0006 (5)	0.0001 (5)
Sc3	0.0067 (10)	0.0079 (10)	0.0072 (10)	0.000	0.0000 (8)	0.000
Ge1	0.0113 (5)	0.0086 (4)	0.0073 (4)	0.0011 (3)	−0.0009 (3)	0.0008 (3)
Ge2	0.0068 (6)	0.0098 (6)	0.0077 (6)	0.000	0.0012 (5)	0.000
Ge3	0.0085 (6)	0.0082 (6)	0.0077 (6)	0.000	−0.0008 (5)	0.000

Geometric parameters (Å, º) top

Gd1—Ge3ⁱ	2.9452 (9)	Sc3—Gd2^xiv	3.268 (2)
Gd1—Ge1ⁱⁱ	2.9605 (10)	Sc3—Sc2^xii	3.283 (2)
Gd1—Ge1	3.1097 (10)	Sc3—Gd2ⁱⁱⁱ	3.283 (2)
Gd1—Ge3ⁱⁱⁱ	3.1101 (10)	Ge1—Sc2ⁱ	2.8070 (16)
Gd1—Ge2^iv	3.1478 (10)	Ge1—Gd2ⁱ	2.8070 (16)
Gd1—Ge1^v	3.1519 (10)	Ge1—Sc2^xv	2.8759 (17)
Gd1—Ge1ⁱ	3.1861 (10)	Ge1—Gd2^xv	2.8759 (17)
Gd1—Sc3ⁱ	3.4681 (17)	Ge1—Ge1^v	2.8907 (17)
Gd1—Sc3ⁱⁱⁱ	3.4877 (17)	Ge1—Gd1^xvi	2.9605 (10)
Gd1—Sc2ⁱ	3.5083 (15)	Ge1—Sc1^xvi	2.9605 (10)
Gd1—Gd2ⁱ	3.5083 (15)	Ge1—Sc3ⁱⁱⁱ	2.9614 (10)
Gd1—Gd2^vi	3.5762 (15)	Ge2—Ge3^vi	2.7572 (17)
Gd2—Ge1	2.7421 (15)	Ge2—Sc2^xiv	2.7668 (16)
Gd2—Ge2^vii	2.7668 (16)	Ge2—Gd2^xiv	2.7668 (16)
Gd2—Ge1^viii	2.8070 (16)	Ge2—Sc2^xiii	2.7668 (16)
Gd2—Ge2ⁱⁱⁱ	2.8234 (17)	Ge2—Gd2^xiii	2.7668 (16)
Gd2—Ge1^ix	2.8759 (17)	Ge2—Sc3^xvi	2.800 (2)
Gd2—Ge3^x	2.9010 (16)	Ge2—Sc2^xii	2.8234 (17)
Gd2—Sc3^vii	3.268 (2)	Ge2—Gd2^xii	2.8234 (17)
Gd2—Sc3ⁱⁱⁱ	3.283 (2)	Ge2—Gd2ⁱⁱⁱ	2.8234 (17)
Gd2—Gd1^viii	3.5083 (15)	Ge2—Sc2ⁱⁱⁱ	2.8234 (17)
Gd2—Sc1^viii	3.5083 (15)	Ge2—Sc1^iv	3.1478 (10)
Gd2—Sc2^xi	3.552 (3)	Ge3—Ge2^xvii	2.7572 (17)
Gd2—Gd2^xi	3.552 (3)	Ge3—Sc3^xv	2.864 (2)
Sc3—Ge2ⁱⁱ	2.800 (2)	Ge3—Sc2^xviii	2.9010 (16)
Sc3—Ge3^ix	2.864 (2)	Ge3—Gd2^xviii	2.9010 (16)
Sc3—Ge3	2.878 (2)	Ge3—Sc2^x	2.9010 (16)
Sc3—Ge1^xii	2.9614 (10)	Ge3—Gd2^x	2.9010 (16)
Sc3—Ge1ⁱⁱⁱ	2.9614 (10)	Ge3—Gd1^xix	2.9452 (9)
Sc3—Ge2	2.977 (2)	Ge3—Sc1^xix	2.9452 (9)
Sc3—Sc2^xiii	3.268 (2)	Ge3—Gd1^viii	2.9452 (9)
Sc3—Gd2^xiii	3.268 (2)	Ge3—Sc1^viii	2.9452 (9)
Sc3—Sc2^xiv	3.268 (2)	Ge3—Gd1ⁱⁱⁱ	3.1101 (10)

Ge3ⁱ—Gd1—Ge1ⁱⁱ	94.17 (3)	Ge3^ix—Sc3—Gd2ⁱⁱⁱ	127.47 (6)
Ge3ⁱ—Gd1—Ge1	87.88 (3)	Ge3—Sc3—Gd2ⁱⁱⁱ	126.76 (6)
Ge1ⁱⁱ—Gd1—Ge1	137.90 (3)	Ge1^xii—Sc3—Gd2ⁱⁱⁱ	117.23 (7)
Ge3ⁱ—Gd1—Ge3ⁱⁱⁱ	82.64 (2)	Ge1ⁱⁱⁱ—Sc3—Gd2ⁱⁱⁱ	51.79 (3)
Ge1ⁱⁱ—Gd1—Ge3ⁱⁱⁱ	133.89 (3)	Ge2—Sc3—Gd2ⁱⁱⁱ	53.35 (4)
Ge1—Gd1—Ge3ⁱⁱⁱ	88.12 (3)	Sc2^xiii—Sc3—Gd2ⁱⁱⁱ	71.49 (4)
Ge3ⁱ—Gd1—Ge2^iv	82.83 (3)	Gd2^xiii—Sc3—Gd2ⁱⁱⁱ	71.49 (4)
Ge1ⁱⁱ—Gd1—Ge2^iv	81.64 (3)	Sc2^xiv—Sc3—Gd2ⁱⁱⁱ	105.69 (6)
Ge1—Gd1—Ge2^iv	140.09 (3)	Gd2^xiv—Sc3—Gd2ⁱⁱⁱ	105.69 (6)
Ge3ⁱⁱⁱ—Gd1—Ge2^iv	52.28 (3)	Sc2^xii—Sc3—Gd2ⁱⁱⁱ	65.50 (6)
Ge3ⁱ—Gd1—Ge1^v	86.21 (3)	Gd2—Ge1—Sc2ⁱ	144.75 (4)
Ge1ⁱⁱ—Gd1—Ge1^v	83.153 (17)	Gd2—Ge1—Gd2ⁱ	144.75 (4)
Ge1—Gd1—Ge1^v	54.98 (3)	Sc2ⁱ—Ge1—Gd2ⁱ	0.00 (5)
Ge3ⁱⁱⁱ—Gd1—Ge1^v	141.82 (3)	Gd2—Ge1—Sc2^xv	85.83 (4)
Ge2^iv—Gd1—Ge1^v	160.52 (3)	Sc2ⁱ—Ge1—Sc2^xv	118.86 (4)
Ge3ⁱ—Gd1—Ge1ⁱ	161.59 (3)	Gd2ⁱ—Ge1—Sc2^xv	118.86 (4)
Ge1ⁱⁱ—Gd1—Ge1ⁱ	104.08 (3)	Gd2—Ge1—Gd2^xv	85.83 (4)
Ge1—Gd1—Ge1ⁱ	80.275 (17)	Sc2ⁱ—Ge1—Gd2^xv	118.86 (4)
Ge3ⁱⁱⁱ—Gd1—Ge1ⁱ	82.92 (3)	Gd2ⁱ—Ge1—Gd2^xv	118.86 (4)
Ge2^iv—Gd1—Ge1ⁱ	97.23 (3)	Sc2^xv—Ge1—Gd2^xv	0.00 (7)
Ge1^v—Gd1—Ge1ⁱ	98.23 (3)	Gd2—Ge1—Ge1^v	136.10 (5)
Ge3ⁱ—Gd1—Sc3ⁱ	52.57 (4)	Sc2ⁱ—Ge1—Ge1^v	60.61 (4)
Ge1ⁱⁱ—Gd1—Sc3ⁱ	54.16 (3)	Gd2ⁱ—Ge1—Ge1^v	60.61 (4)
Ge1—Gd1—Sc3ⁱ	140.20 (4)	Sc2^xv—Ge1—Ge1^v	58.26 (4)
Ge3ⁱⁱⁱ—Gd1—Sc3ⁱ	90.58 (3)	Gd2^xv—Ge1—Ge1^v	58.26 (4)
Ge2^iv—Gd1—Sc3ⁱ	49.79 (4)	Gd2—Ge1—Gd1^xvi	89.24 (4)
Ge1^v—Gd1—Sc3ⁱ	110.99 (4)	Sc2ⁱ—Ge1—Gd1^xvi	86.99 (4)
Ge1ⁱ—Gd1—Sc3ⁱ	138.95 (4)	Gd2ⁱ—Ge1—Gd1^xvi	86.99 (4)
Ge3ⁱ—Gd1—Sc3ⁱⁱⁱ	52.04 (4)	Sc2^xv—Ge1—Gd1^xvi	138.69 (4)
Ge1ⁱⁱ—Gd1—Sc3ⁱⁱⁱ	146.21 (4)	Gd2^xv—Ge1—Gd1^xvi	138.69 (4)
Ge1—Gd1—Sc3ⁱⁱⁱ	52.97 (3)	Ge1^v—Ge1—Gd1^xvi	134.14 (5)
Ge3ⁱⁱⁱ—Gd1—Sc3ⁱⁱⁱ	51.34 (4)	Gd2—Ge1—Sc1^xvi	89.24 (4)
Ge2^iv—Gd1—Sc3ⁱⁱⁱ	92.20 (3)	Sc2ⁱ—Ge1—Sc1^xvi	86.99 (4)
Ge1^v—Gd1—Sc3ⁱⁱⁱ	93.70 (4)	Gd2ⁱ—Ge1—Sc1^xvi	86.99 (4)
Ge1ⁱ—Gd1—Sc3ⁱⁱⁱ	109.66 (4)	Sc2^xv—Ge1—Sc1^xvi	138.69 (4)
Sc3ⁱ—Gd1—Sc3ⁱⁱⁱ	96.92 (4)	Gd2^xv—Ge1—Sc1^xvi	138.69 (4)
Ge3ⁱ—Gd1—Sc2ⁱ	130.59 (3)	Ge1^v—Ge1—Sc1^xvi	134.14 (5)
Ge1ⁱⁱ—Gd1—Sc2ⁱ	102.15 (3)	Gd1^xvi—Ge1—Sc1^xvi	0.000 (17)
Ge1—Gd1—Sc2ⁱ	49.75 (3)	Gd2—Ge1—Sc3ⁱⁱⁱ	70.16 (5)
Ge3ⁱⁱⁱ—Gd1—Sc2ⁱ	114.68 (3)	Sc2ⁱ—Ge1—Sc3ⁱⁱⁱ	140.10 (6)
Ge2^iv—Gd1—Sc2ⁱ	145.18 (3)	Gd2ⁱ—Ge1—Sc3ⁱⁱⁱ	140.10 (6)
Ge1^v—Gd1—Sc2ⁱ	50.82 (3)	Sc2^xv—Ge1—Sc3ⁱⁱⁱ	68.07 (5)
Ge1ⁱ—Gd1—Sc2ⁱ	48.06 (3)	Gd2^xv—Ge1—Sc3ⁱⁱⁱ	68.07 (5)
Sc3ⁱ—Gd1—Sc2ⁱ	154.50 (3)	Ge1^v—Ge1—Sc3ⁱⁱⁱ	111.92 (6)
Sc3ⁱⁱⁱ—Gd1—Sc2ⁱ	101.62 (3)	Gd1^xvi—Ge1—Sc3ⁱⁱⁱ	71.70 (5)
Ge3ⁱ—Gd1—Gd2ⁱ	130.59 (3)	Sc1^xvi—Ge1—Sc3ⁱⁱⁱ	71.70 (5)
Ge1ⁱⁱ—Gd1—Gd2ⁱ	102.15 (3)	Gd2—Ge1—Gd1	140.21 (4)
Ge1—Gd1—Gd2ⁱ	49.75 (3)	Sc2ⁱ—Ge1—Gd1	72.53 (3)
Ge3ⁱⁱⁱ—Gd1—Gd2ⁱ	114.68 (3)	Gd2ⁱ—Ge1—Gd1	72.53 (3)
Ge2^iv—Gd1—Gd2ⁱ	145.18 (3)	Sc2^xv—Ge1—Gd1	80.83 (4)
Ge1^v—Gd1—Gd2ⁱ	50.82 (3)	Gd2^xv—Ge1—Gd1	80.83 (4)
Ge1ⁱ—Gd1—Gd2ⁱ	48.06 (3)	Ge1^v—Ge1—Gd1	63.25 (3)
Sc3ⁱ—Gd1—Gd2ⁱ	154.50 (3)	Gd1^xvi—Ge1—Gd1	77.14 (2)
Sc3ⁱⁱⁱ—Gd1—Gd2ⁱ	101.62 (3)	Sc1^xvi—Ge1—Gd1	77.14 (2)
Sc2ⁱ—Gd1—Gd2ⁱ	0.00 (4)	Sc3ⁱⁱⁱ—Ge1—Gd1	70.08 (4)
Ge3ⁱ—Gd1—Gd2^vi	126.15 (3)	Ge3^vi—Ge2—Sc2^xiv	140.05 (3)
Ge1ⁱⁱ—Gd1—Gd2^vi	100.11 (3)	Ge3^vi—Ge2—Gd2^xiv	140.05 (3)
Ge1—Gd1—Gd2^vi	112.35 (3)	Sc2^xiv—Ge2—Gd2^xiv	0.00 (5)
Ge3ⁱⁱⁱ—Gd1—Gd2^vi	50.84 (3)	Ge3^vi—Ge2—Sc2^xiii	140.05 (3)
Ge2^iv—Gd1—Gd2^vi	49.15 (3)	Sc2^xiv—Ge2—Sc2^xiii	79.86 (7)
Ge1^v—Gd1—Gd2^vi	146.68 (3)	Gd2^xiv—Ge2—Sc2^xiii	79.86 (7)
Ge1ⁱ—Gd1—Gd2^vi	48.63 (3)	Ge3^vi—Ge2—Gd2^xiii	140.05 (3)
Sc3ⁱ—Gd1—Gd2^vi	97.04 (4)	Sc2^xiv—Ge2—Gd2^xiii	79.86 (7)
Sc3ⁱⁱⁱ—Gd1—Gd2^vi	100.63 (4)	Gd2^xiv—Ge2—Gd2^xiii	79.86 (7)
Sc2ⁱ—Gd1—Gd2^vi	96.57 (3)	Sc2^xiii—Ge2—Gd2^xiii	0.00 (5)
Gd2ⁱ—Gd1—Gd2^vi	96.57 (3)	Ge3^vi—Ge2—Sc3^xvi	114.80 (6)
Ge1—Gd2—Ge2^vii	92.98 (5)	Sc2^xiv—Ge2—Sc3^xvi	72.27 (5)
Ge1—Gd2—Ge1^viii	94.01 (4)	Gd2^xiv—Ge2—Sc3^xvi	72.27 (5)
Ge2^vii—Gd2—Ge1^viii	150.21 (6)	Sc2^xiii—Ge2—Sc3^xvi	72.27 (5)
Ge1—Gd2—Ge2ⁱⁱⁱ	91.61 (5)	Gd2^xiii—Ge2—Sc3^xvi	72.27 (5)
Ge2^vii—Gd2—Ge2ⁱⁱⁱ	93.56 (4)	Ge3^vi—Ge2—Sc2^xii	62.63 (4)
Ge1^viii—Gd2—Ge2ⁱⁱⁱ	115.13 (5)	Sc2^xiv—Ge2—Sc2^xii	86.39 (4)
Ge1—Gd2—Ge1^ix	117.05 (5)	Gd2^xiv—Ge2—Sc2^xii	86.39 (4)
Ge2^vii—Gd2—Ge1^ix	90.00 (5)	Sc2^xiii—Ge2—Sc2^xii	138.11 (5)
Ge1^viii—Gd2—Ge1^ix	61.14 (4)	Gd2^xiii—Ge2—Sc2^xii	138.11 (5)
Ge2ⁱⁱⁱ—Gd2—Ge1^ix	150.92 (6)	Sc3^xvi—Ge2—Sc2^xii	139.64 (4)
Ge1—Gd2—Ge3^x	148.48 (6)	Ge3^vi—Ge2—Gd2^xii	62.63 (4)
Ge2^vii—Gd2—Ge3^x	95.19 (5)	Sc2^xiv—Ge2—Gd2^xii	86.39 (4)
Ge1^viii—Gd2—Ge3^x	93.83 (5)	Gd2^xiv—Ge2—Gd2^xii	86.39 (4)
Ge2ⁱⁱⁱ—Gd2—Ge3^x	57.57 (4)	Sc2^xiii—Ge2—Gd2^xii	138.11 (5)
Ge1^ix—Gd2—Ge3^x	93.37 (5)	Gd2^xiii—Ge2—Gd2^xii	138.11 (5)
Ge1—Gd2—Sc3^vii	149.10 (6)	Sc3^xvi—Ge2—Gd2^xii	139.64 (4)
Ge2^vii—Gd2—Sc3^vii	58.41 (5)	Sc2^xii—Ge2—Gd2^xii	0.00 (7)
Ge1^viii—Gd2—Sc3^vii	105.69 (5)	Ge3^vi—Ge2—Gd2ⁱⁱⁱ	62.63 (4)
Ge2ⁱⁱⁱ—Gd2—Sc3^vii	100.88 (5)	Sc2^xiv—Ge2—Gd2ⁱⁱⁱ	138.11 (5)
Ge1^ix—Gd2—Sc3^vii	57.21 (4)	Gd2^xiv—Ge2—Gd2ⁱⁱⁱ	138.11 (5)
Ge3^x—Gd2—Sc3^vii	54.94 (5)	Sc2^xiii—Ge2—Gd2ⁱⁱⁱ	86.39 (4)
Ge1—Gd2—Sc3ⁱⁱⁱ	58.06 (4)	Gd2^xiii—Ge2—Gd2ⁱⁱⁱ	86.39 (4)
Ge2^vii—Gd2—Sc3ⁱⁱⁱ	54.33 (5)	Sc3^xvi—Ge2—Gd2ⁱⁱⁱ	139.64 (4)
Ge1^viii—Gd2—Sc3ⁱⁱⁱ	148.75 (6)	Sc2^xii—Ge2—Gd2ⁱⁱⁱ	77.95 (6)
Ge2ⁱⁱⁱ—Gd2—Sc3ⁱⁱⁱ	57.77 (5)	Gd2^xii—Ge2—Gd2ⁱⁱⁱ	77.95 (6)
Ge1^ix—Gd2—Sc3ⁱⁱⁱ	141.16 (6)	Ge3^vi—Ge2—Sc2ⁱⁱⁱ	62.63 (4)
Ge3^x—Gd2—Sc3ⁱⁱⁱ	103.67 (5)	Sc2^xiv—Ge2—Sc2ⁱⁱⁱ	138.11 (5)
Sc3^vii—Gd2—Sc3ⁱⁱⁱ	105.56 (5)	Gd2^xiv—Ge2—Sc2ⁱⁱⁱ	138.11 (5)
Ge1—Gd2—Gd1^viii	59.81 (3)	Sc2^xiii—Ge2—Sc2ⁱⁱⁱ	86.39 (4)
Ge2^vii—Gd2—Gd1^viii	102.14 (4)	Gd2^xiii—Ge2—Sc2ⁱⁱⁱ	86.39 (4)
Ge1^viii—Gd2—Gd1^viii	57.73 (3)	Sc3^xvi—Ge2—Sc2ⁱⁱⁱ	139.64 (4)
Ge2ⁱⁱⁱ—Gd2—Gd1^viii	147.65 (5)	Sc2^xii—Ge2—Sc2ⁱⁱⁱ	77.95 (6)
Ge1^ix—Gd2—Gd1^viii	58.16 (3)	Gd2^xii—Ge2—Sc2ⁱⁱⁱ	77.95 (6)
Ge3^x—Gd2—Gd1^viii	146.13 (5)	Gd2ⁱⁱⁱ—Ge2—Sc2ⁱⁱⁱ	0.00 (7)
Sc3^vii—Gd2—Gd1^viii	111.45 (5)	Ge3^vi—Ge2—Sc3	116.13 (6)
Sc3ⁱⁱⁱ—Gd2—Gd1^viii	110.10 (4)	Sc2^xiv—Ge2—Sc3	69.24 (5)
Ge1—Gd2—Sc1^viii	59.81 (3)	Gd2^xiv—Ge2—Sc3	69.24 (5)
Ge2^vii—Gd2—Sc1^viii	102.14 (4)	Sc2^xiii—Ge2—Sc3	69.24 (5)
Ge1^viii—Gd2—Sc1^viii	57.73 (3)	Gd2^xiii—Ge2—Sc3	69.24 (5)
Ge2ⁱⁱⁱ—Gd2—Sc1^viii	147.65 (5)	Sc3^xvi—Ge2—Sc3	129.07 (7)
Ge1^ix—Gd2—Sc1^viii	58.16 (3)	Sc2^xii—Ge2—Sc3	68.88 (5)
Ge3^x—Gd2—Sc1^viii	146.13 (5)	Gd2^xii—Ge2—Sc3	68.88 (5)
Sc3^vii—Gd2—Sc1^viii	111.45 (5)	Gd2ⁱⁱⁱ—Ge2—Sc3	68.88 (5)
Sc3ⁱⁱⁱ—Gd2—Sc1^viii	110.10 (4)	Sc2ⁱⁱⁱ—Ge2—Sc3	68.88 (5)
Gd1^viii—Gd2—Sc1^viii	0.000 (12)	Ge3^vi—Ge2—Sc1^iv	63.16 (3)
Ge1—Gd2—Sc2^xi	115.24 (3)	Sc2^xiv—Ge2—Sc1^iv	143.07 (5)
Ge2^vii—Gd2—Sc2^xi	50.07 (3)	Gd2^xiv—Ge2—Sc1^iv	143.07 (5)
Ge1^viii—Gd2—Sc2^xi	146.07 (3)	Sc2^xiii—Ge2—Sc1^iv	85.07 (3)
Ge2ⁱⁱⁱ—Gd2—Sc2^xi	51.02 (3)	Gd2^xiii—Ge2—Sc1^iv	85.07 (3)
Ge1^ix—Gd2—Sc2^xi	113.99 (3)	Sc3^xvi—Ge2—Sc1^iv	71.06 (4)
Ge3^x—Gd2—Sc2^xi	52.25 (3)	Sc2^xii—Ge2—Sc1^iv	125.53 (5)
Sc3^vii—Gd2—Sc2^xi	57.08 (3)	Gd2^xii—Ge2—Sc1^iv	125.53 (5)
Sc3ⁱⁱⁱ—Gd2—Sc2^xi	57.25 (3)	Gd2ⁱⁱⁱ—Ge2—Sc1^iv	73.36 (3)
Gd1^viii—Gd2—Sc2^xi	152.21 (2)	Sc2ⁱⁱⁱ—Ge2—Sc1^iv	73.36 (3)
Sc1^viii—Gd2—Sc2^xi	152.21 (2)	Sc3—Ge2—Sc1^iv	135.00 (2)
Ge1—Gd2—Gd2^xi	115.24 (3)	Ge2^xvii—Ge3—Sc3^xv	113.62 (6)
Ge2^vii—Gd2—Gd2^xi	50.07 (3)	Ge2^xvii—Ge3—Sc3	116.29 (7)
Ge1^viii—Gd2—Gd2^xi	146.07 (3)	Sc3^xv—Ge3—Sc3	130.10 (7)
Ge2ⁱⁱⁱ—Gd2—Gd2^xi	51.02 (3)	Ge2^xvii—Ge3—Sc2^xviii	59.80 (4)
Ge1^ix—Gd2—Gd2^xi	113.99 (3)	Sc3^xv—Ge3—Sc2^xviii	69.05 (5)
Ge3^x—Gd2—Gd2^xi	52.25 (3)	Sc3—Ge3—Sc2^xviii	140.34 (4)
Sc3^vii—Gd2—Gd2^xi	57.08 (3)	Ge2^xvii—Ge3—Gd2^xviii	59.80 (4)
Sc3ⁱⁱⁱ—Gd2—Gd2^xi	57.25 (3)	Sc3^xv—Ge3—Gd2^xviii	69.05 (5)
Gd1^viii—Gd2—Gd2^xi	152.21 (2)	Sc3—Ge3—Gd2^xviii	140.34 (4)
Sc1^viii—Gd2—Gd2^xi	152.21 (2)	Sc2^xviii—Ge3—Gd2^xviii	0.00 (3)
Sc2^xi—Gd2—Gd2^xi	0.00 (6)	Ge2^xvii—Ge3—Sc2^x	59.80 (4)
Ge2ⁱⁱ—Sc3—Ge3^ix	178.82 (9)	Sc3^xv—Ge3—Sc2^x	69.05 (5)
Ge2ⁱⁱ—Sc3—Ge3	90.52 (7)	Sc3—Ge3—Sc2^x	140.34 (4)
Ge3^ix—Sc3—Ge3	88.30 (6)	Sc2^xviii—Ge3—Sc2^x	75.49 (6)
Ge2ⁱⁱ—Sc3—Ge1^xii	87.76 (4)	Gd2^xviii—Ge3—Sc2^x	75.49 (6)
Ge3^ix—Sc3—Ge1^xii	92.35 (4)	Ge2^xvii—Ge3—Gd2^x	59.80 (4)
Ge3—Sc3—Ge1^xii	95.56 (4)	Sc3^xv—Ge3—Gd2^x	69.05 (5)
Ge2ⁱⁱ—Sc3—Ge1ⁱⁱⁱ	87.76 (4)	Sc3—Ge3—Gd2^x	140.34 (4)
Ge3^ix—Sc3—Ge1ⁱⁱⁱ	92.35 (4)	Sc2^xviii—Ge3—Gd2^x	75.49 (6)
Ge3—Sc3—Ge1ⁱⁱⁱ	95.56 (4)	Gd2^xviii—Ge3—Gd2^x	75.49 (6)
Ge1^xii—Sc3—Ge1ⁱⁱⁱ	168.04 (8)	Sc2^x—Ge3—Gd2^x	0.00 (4)
Ge2ⁱⁱ—Sc3—Ge2	89.64 (6)	Ge2^xvii—Ge3—Gd1^xix	132.513 (19)
Ge3^ix—Sc3—Ge2	91.54 (7)	Sc3^xv—Ge3—Gd1^xix	73.78 (4)
Ge3—Sc3—Ge2	179.85 (9)	Sc3—Ge3—Gd1^xix	73.09 (4)
Ge1^xii—Sc3—Ge2	84.44 (4)	Sc2^xviii—Ge3—Gd1^xix	83.28 (3)
Ge1ⁱⁱⁱ—Sc3—Ge2	84.44 (4)	Gd2^xviii—Ge3—Gd1^xix	83.28 (3)
Ge2ⁱⁱ—Sc3—Sc2^xiii	124.88 (6)	Sc2^x—Ge3—Gd1^xix	141.76 (5)
Ge3^ix—Sc3—Sc2^xiii	56.01 (5)	Gd2^x—Ge3—Gd1^xix	141.76 (5)
Ge3—Sc3—Sc2^xiii	127.54 (6)	Ge2^xvii—Ge3—Sc1^xix	132.513 (19)
Ge1^xii—Sc3—Sc2^xiii	120.23 (7)	Sc3^xv—Ge3—Sc1^xix	73.78 (4)
Ge1ⁱⁱⁱ—Sc3—Sc2^xiii	54.72 (4)	Sc3—Ge3—Sc1^xix	73.09 (4)
Ge2—Sc3—Sc2^xiii	52.35 (4)	Sc2^xviii—Ge3—Sc1^xix	83.28 (3)
Ge2ⁱⁱ—Sc3—Gd2^xiii	124.88 (6)	Gd2^xviii—Ge3—Sc1^xix	83.28 (3)
Ge3^ix—Sc3—Gd2^xiii	56.01 (5)	Sc2^x—Ge3—Sc1^xix	141.76 (5)
Ge3—Sc3—Gd2^xiii	127.54 (6)	Gd2^x—Ge3—Sc1^xix	141.76 (5)
Ge1^xii—Sc3—Gd2^xiii	120.23 (7)	Gd1^xix—Ge3—Sc1^xix	0.000 (17)
Ge1ⁱⁱⁱ—Sc3—Gd2^xiii	54.72 (4)	Ge2^xvii—Ge3—Gd1^viii	132.513 (19)
Ge2—Sc3—Gd2^xiii	52.35 (4)	Sc3^xv—Ge3—Gd1^viii	73.78 (4)
Sc2^xiii—Sc3—Gd2^xiii	0.00 (3)	Sc3—Ge3—Gd1^viii	73.09 (4)
Ge2ⁱⁱ—Sc3—Sc2^xiv	124.88 (6)	Sc2^xviii—Ge3—Gd1^viii	141.76 (5)
Ge3^ix—Sc3—Sc2^xiv	56.01 (5)	Gd2^xviii—Ge3—Gd1^viii	141.76 (5)
Ge3—Sc3—Sc2^xiv	127.54 (6)	Sc2^x—Ge3—Gd1^viii	83.28 (3)
Ge1^xii—Sc3—Sc2^xiv	54.72 (4)	Gd2^x—Ge3—Gd1^viii	83.28 (3)
Ge1ⁱⁱⁱ—Sc3—Sc2^xiv	120.23 (7)	Gd1^xix—Ge3—Gd1^viii	94.96 (4)
Ge2—Sc3—Sc2^xiv	52.35 (4)	Sc1^xix—Ge3—Gd1^viii	94.96 (4)
Sc2^xiii—Sc3—Sc2^xiv	65.84 (6)	Ge2^xvii—Ge3—Sc1^viii	132.513 (19)
Gd2^xiii—Sc3—Sc2^xiv	65.84 (6)	Sc3^xv—Ge3—Sc1^viii	73.78 (4)
Ge2ⁱⁱ—Sc3—Gd2^xiv	124.88 (6)	Sc3—Ge3—Sc1^viii	73.09 (4)
Ge3^ix—Sc3—Gd2^xiv	56.01 (5)	Sc2^xviii—Ge3—Sc1^viii	141.76 (5)
Ge3—Sc3—Gd2^xiv	127.54 (6)	Gd2^xviii—Ge3—Sc1^viii	141.76 (5)
Ge1^xii—Sc3—Gd2^xiv	54.72 (4)	Sc2^x—Ge3—Sc1^viii	83.28 (3)
Ge1ⁱⁱⁱ—Sc3—Gd2^xiv	120.23 (7)	Gd2^x—Ge3—Sc1^viii	83.28 (3)
Ge2—Sc3—Gd2^xiv	52.35 (4)	Gd1^xix—Ge3—Sc1^viii	94.96 (4)
Sc2^xiii—Sc3—Gd2^xiv	65.84 (6)	Sc1^xix—Ge3—Sc1^viii	94.96 (4)
Gd2^xiii—Sc3—Gd2^xiv	65.84 (6)	Gd1^viii—Ge3—Sc1^viii	0.000 (17)
Sc2^xiv—Sc3—Gd2^xiv	0.00 (3)	Ge2^xvii—Ge3—Gd1ⁱⁱⁱ	64.56 (3)
Ge2ⁱⁱ—Sc3—Sc2^xii	53.40 (4)	Sc3^xv—Ge3—Gd1ⁱⁱⁱ	134.19 (2)
Ge3^ix—Sc3—Sc2^xii	127.47 (6)	Sc3—Ge3—Gd1ⁱⁱⁱ	71.12 (4)
Ge3—Sc3—Sc2^xii	126.76 (6)	Sc2^xviii—Ge3—Gd1ⁱⁱⁱ	124.12 (5)
Ge1^xii—Sc3—Sc2^xii	51.79 (3)	Gd2^xviii—Ge3—Gd1ⁱⁱⁱ	124.12 (5)
Ge1ⁱⁱⁱ—Sc3—Sc2^xii	117.23 (7)	Sc2^x—Ge3—Gd1ⁱⁱⁱ	72.92 (3)
Ge2—Sc3—Sc2^xii	53.35 (4)	Gd2^x—Ge3—Gd1ⁱⁱⁱ	72.92 (3)
Sc2^xiii—Sc3—Sc2^xii	105.69 (6)	Gd1^xix—Ge3—Gd1ⁱⁱⁱ	144.10 (4)
Gd2^xiii—Sc3—Sc2^xii	105.69 (6)	Sc1^xix—Ge3—Gd1ⁱⁱⁱ	144.10 (4)
Sc2^xiv—Sc3—Sc2^xii	71.49 (4)	Gd1^viii—Ge3—Gd1ⁱⁱⁱ	77.357 (18)
Gd2^xiv—Sc3—Sc2^xii	71.49 (4)	Sc1^viii—Ge3—Gd1ⁱⁱⁱ	77.357 (18)
Ge2ⁱⁱ—Sc3—Gd2ⁱⁱⁱ	53.40 (4)

Symmetry codes: (i) −x+3/2, −y+1, z−1/2; (ii) x+1/2, y, −z+1/2; (iii) −x+1, −y+1, −z+1; (iv) −x+1, −y+1, −z; (v) −x+2, −y+1, −z+1; (vi) x, y, z−1; (vii) −x+1/2, −y+1, z+1/2; (viii) −x+3/2, −y+1, z+1/2; (ix) x−1/2, y, −z+3/2; (x) −x+1, −y+1, −z+2; (xi) x, −y+1/2, z; (xii) −x+1, y+1/2, −z+1; (xiii) −x+1/2, −y+1, z−1/2; (xiv) −x+1/2, y+1/2, z−1/2; (xv) x+1/2, y, −z+3/2; (xvi) x−1/2, y, −z+1/2; (xvii) x, y, z+1; (xviii) −x+1, y+1/2, −z+2; (xix) −x+3/2, y+1/2, z+1/2.

Experimental details

Crystal data
Chemical formula	Gd₂Sc₃Ge₄
M_r	739.74
Crystal system, space group	Orthorhombic, Pnma
Temperature (K)	298
a, b, c (Å)	7.2445 (13), 14.101 (3), 7.4930 (14)
V (Å³)	765.4 (2)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	34.91
Crystal size (mm)	0.06 × 0.05 × 0.01

Data collection
Diffractometer	Bruker SMART CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2002)
T_min, T_max	0.127, 0.705
No. of measured, independent and observed [I > 2s(I)] reflections	6182, 958, 816
R_int	0.070
(sin θ/λ)_max (Å⁻¹)	0.665

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.031, 0.066, 1.05
No. of reflections	958
No. of parameters	49
Δρ_max, Δρ_min (e Å⁻³)	2.20, −1.44

Computer programs: SMART (Bruker, 2002), SAINT (Bruker, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 1999), SHELXTL (Sheldrick, 2008).

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