Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In the Er–Ge system, the compostion range ErGe2 to Er2Ge3 has been investigated. Eight samples were produced by arc melting of the elements, and analyzed using X-ray powder diffraction. Nine crystal structures were found to be present in the samples. The structures are described as a homologous series and presented within the superspace formalism using the superspace group X2/m(α0γ)0s, X representing the centring vector (½, ½, 0, ½). In this description the modulation vector q = (αa* + γc*) is shown to be a direct measure of the Ge content as ErGe2 − α (α falls in the range 1\over 3 to ½). The large composition range is achieved by extended vacancy ordering in the planar 63 net of Ge with subsequent relaxation.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768108005119/ck5030sup1.cif
Contains datablocks global, I, II, III, IV, V, VI, VII, VIII, IX

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030Isup2.rtv
Contains datablock I

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030IIsup3.rtv
Contains datablock II

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030IIIsup4.rtv
Contains datablock III

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030IVsup5.rtv
Contains datablock IV

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030Vsup6.rtv
Contains datablock V

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030VIsup7.rtv
Contains datablock VI

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030VIIsup8.rtv
Contains datablock VII

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030VIIIsup9.rtv
Contains datablock VIII

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030IXsup10.rtv
Contains datablock IX

Computing details top

For all compounds, cell refinement: (Jana2000; Petricek and Dusek, 2000); program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
[Figure 11]
(I) top
Crystal data top
Er2Ge3.188Z = 2
Mr = 565.9F(000) = 476
Monoclinic, X2/m(α0γ)0sDx = 8.664 Mg m3
q = 0.40577(17)a* + 0.2205(3)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9208 (2) ŵ = 91.77 mm1
b = 6.7547 (4) ÅT = 295 K
c = 4.0945 (2) Ågray metallic
β = 89.811 (4)°cylinder, ? × ? × ? mm
V = 108.44 (1) Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Scan method: continuous
Radiation source: sealed tubeAbsorption correction: empirical
(Jana2000; Petricek, Dusek & Palatinus, 2000)
None monochromatorTmin = ?, Tmax = ?
Specimen mounting: capillary2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017°
Data collection mode: transmission
Refinement top
Refinement on F251 parameters
Rp = 0.0320 restraints
Rwp = 0.0451 constraint
Rexp = 0.011Weighting scheme based on measured s.u.'s
R(F) = 0.059(Δ/σ)max = 0.050
χ2 = 15.920Background function: 10 Legendre polynoms
6403 data pointsPreferred orientation correction: none
Profile function: Pseudo-Voigt
Crystal data top
Er2Ge3.188β = 89.811 (4)°
Mr = 565.9V = 108.44 (1) Å3
Monoclinic, X2/m(α0γ)0sZ = 2
q = 0.40577(17)a* + 0.2205(3)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9208 (2) ŵ = 91.77 mm1
b = 6.7547 (4) ÅT = 295 K
c = 4.0945 (2) Åcylinder, ? × ? × ? mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Absorption correction: empirical
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Specimen mounting: capillaryTmin = ?, Tmax = ?
Data collection mode: transmission2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017°
Scan method: continuous
Refinement top
Rp = 0.032χ2 = 15.920
Rwp = 0.0456403 data points
Rexp = 0.01151 parameters
R(F) = 0.0590 restraints
Special details top

Refinement. Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ge0.50.180 (3)0.50.0149 (19)*
Er0000.0069 (11)*
Bond lengths (Å) top
AverageMinimumMaximum
Ge—Gei2.58 (4)2.46 (4)2.66 (5)
Ge—Geii2.55 (4)2.34 (3)2.65 (3)
Ge—Geiii2.55 (4)2.32 (3)2.65 (3)
Ge—Er3.08 (2)2.95 (2)3.44 (3)
Ge—Eriv3.06 (2)2.88 (3)3.55 (3)
Ge—Erv3.06 (2)2.88 (2)3.55 (3)
Ge—Ervi3.08 (2)2.95 (2)3.44 (3)
Ge—Ervii3.03 (3)2.78 (3)3.18 (6)
Ge—Erviii3.03 (3)2.78 (3)3.18 (6)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
(II) top
Crystal data top
Er2Ge3.188Z = 2
Mr = 565.94F(000) = 476
Monoclinic, X2/m(α0γ)0sDx = 8.666 Mg m3
q = 0.40612(16)a* + 0.2206(2)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9206 (2) ŵ = 91.79 mm1
b = 6.7543 (4) ÅT = 295 K
c = 4.09383 (19) Ågray-metallic
β = 89.813 (4)°cylinder, ? × ? × ? mm
V = 108.41 (1) Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Scan method: continuous
Radiation source: sealed tubeAbsorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
None monochromatorTmin = ?, Tmax = ?
Specimen mounting: capillary2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017°
Data collection mode: transmission
Refinement top
Refinement on F251 parameters
Rp = 0.0310 restraints
Rwp = 0.0441 constraint
Rexp = 0.011Weighting scheme based on measured s.u.'s
R(F) = 0.054(Δ/σ)max = 0.050
χ2 = 14.823Background function: 10 Legendre polynoms
6403 data pointsPreferred orientation correction: none
Profile function: Pseudo-Voigt
Crystal data top
Er2Ge3.188β = 89.813 (4)°
Mr = 565.94V = 108.41 (1) Å3
Monoclinic, X2/m(α0γ)0sZ = 2
q = 0.40612(16)a* + 0.2206(2)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9206 (2) ŵ = 91.79 mm1
b = 6.7543 (4) ÅT = 295 K
c = 4.09383 (19) Åcylinder, ? × ? × ? mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Absorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Specimen mounting: capillaryTmin = ?, Tmax = ?
Data collection mode: transmission2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017°
Scan method: continuous
Refinement top
Rp = 0.031χ2 = 14.823
Rwp = 0.0446403 data points
Rexp = 0.01151 parameters
R(F) = 0.0540 restraints
Special details top

Refinement. Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ge0.50.181 (2)0.50.0122 (18)*
Er0000.0066 (10)*
Bond lengths (Å) top
AverageMinimumMaximum
Ge—Gei2.59 (4)2.46 (4)2.67 (5)
Ge—Geii2.56 (3)2.36 (3)2.67 (3)
Ge—Geiii2.56 (3)2.34 (3)2.67 (3)
Ge—Er3.08 (2)2.93 (2)3.45 (2)
Ge—Eriv3.06 (2)2.86 (2)3.57 (2)
Ge—Erv3.06 (2)2.86 (2)3.57 (2)
Ge—Ervi3.09 (2)2.93 (2)3.45 (2)
Ge—Ervii3.03 (3)2.79 (3)3.16 (5)
Ge—Erviii3.03 (3)2.78 (3)3.16 (5)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
(III) top
Crystal data top
Er2Ge3.186Z = 2
Mr = 565.79F(000) = 476
Monoclinic, X2/m(α0γ)0sDx = 8.665 Mg m3
q = 0.40712(13)a* + 0.22091(19)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.92030 (18) ŵ = 91.79 mm1
b = 6.7532 (3) ÅT = 295 K
c = 4.09406 (16) Ågray-metallic
β = 89.813 (3)°cylinder, ? × ? × ? mm
V = 108.39 (1) Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Scan method: continuous
Radiation source: sealed tubeAbsorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
None monochromatorTmin = ?, Tmax = ?
Specimen mounting: capillary2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017°
Data collection mode: transmission
Refinement top
Refinement on F251 parameters
Rp = 0.0310 restraints
Rwp = 0.0451 constraint
Rexp = 0.012Weighting scheme based on measured s.u.'s
R(F) = 0.048(Δ/σ)max = 0.047
χ2 = 15.054Background function: 10 Legendre polynoms
6403 data pointsPreferred orientation correction: none
Profile function: Pseudo-Voigt
Crystal data top
Er2Ge3.186β = 89.813 (3)°
Mr = 565.79V = 108.39 (1) Å3
Monoclinic, X2/m(α0γ)0sZ = 2
q = 0.40712(13)a* + 0.22091(19)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.92030 (18) ŵ = 91.79 mm1
b = 6.7532 (3) ÅT = 295 K
c = 4.09406 (16) Åcylinder, ? × ? × ? mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Absorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Specimen mounting: capillaryTmin = ?, Tmax = ?
Data collection mode: transmission2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017°
Scan method: continuous
Refinement top
Rp = 0.031χ2 = 15.054
Rwp = 0.0456403 data points
Rexp = 0.01251 parameters
R(F) = 0.0480 restraints
Special details top

Refinement. Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ge0.50.181 (2)0.50.0151 (17)*
Er0000.0080 (10)*
Bond lengths (Å) top
AverageMinimumMaximum
Ge—Gei2.58 (3)2.44 (4)2.67 (4)
Ge—Geii2.56 (3)2.33 (2)2.65 (2)
Ge—Geiii2.55 (3)2.31 (2)2.65 (2)
Ge—Er3.080 (19)2.93 (2)3.44 (2)
Ge—Eriv3.054 (18)2.88 (2)3.54 (2)
Ge—Erv3.057 (18)2.88 (2)3.54 (2)
Ge—Ervi3.082 (19)2.93 (2)3.44 (2)
Ge—Ervii3.03 (3)2.80 (2)3.17 (4)
Ge—Erviii3.03 (3)2.80 (2)3.17 (4)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
(IV) top
Crystal data top
Er2Ge3.182Z = 2
Mr = 565.50F(000) = 476
Monoclinic, X2/m(α0γ)0sDx = 8.664 Mg m3
q = 0.40890(17)a* + 0.2214(2)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9198 (2) ŵ = 91.79 mm1
b = 6.7518 (4) ÅT = 295 K
c = 4.0941 (2) Ågray-metallic
β = 89.813 (4)°cylinder, ? × ? × ? mm
V = 108.35 (1) Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Scan method: continuous
Radiation source: sealed tubeAbsorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
None monochromatorTmin = ?, Tmax = ?
Specimen mounting: capillary2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Data collection mode: transmission
Refinement top
Refinement on F251 parameters
Rp = 0.0340 restraints
Rwp = 0.0481 constraint
Rexp = 0.012Weighting scheme based on measured s.u.'s
R(F) = 0.063(Δ/σ)max = 0.416
χ2 = 16.080Background function: 10 Legendre polynoms
7270 data pointsPreferred orientation correction: none
Profile function: Pseudo-Voigt
Crystal data top
Er2Ge3.182β = 89.813 (4)°
Mr = 565.50V = 108.35 (1) Å3
Monoclinic, X2/m(α0γ)0sZ = 2
q = 0.40890(17)a* + 0.2214(2)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9198 (2) ŵ = 91.79 mm1
b = 6.7518 (4) ÅT = 295 K
c = 4.0941 (2) Åcylinder, ? × ? × ? mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Absorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Specimen mounting: capillaryTmin = ?, Tmax = ?
Data collection mode: transmission2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Scan method: continuous
Refinement top
Rp = 0.0347270 data points
Rwp = 0.04851 parameters
Rexp = 0.0120 restraints
R(F) = 0.063(Δ/σ)max = 0.416
χ2 = 16.080
Special details top

Refinement. Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ge0.50.182 (3)0.50.015 (2)*
Er0000.0094 (13)*
Bond lengths (Å) top
AverageMinimumMaximum
Ge—Gei2.60 (4)2.45 (4)2.69 (5)
Ge—Geii2.55 (4)2.32 (3)2.65 (3)
Ge—Geiii2.56 (4)2.32 (3)2.65 (3)
Ge—Er3.08 (2)2.93 (2)3.45 (3)
Ge—Eriv3.06 (2)2.88 (3)3.54 (3)
Ge—Erv3.06 (2)2.88 (3)3.54 (3)
Ge—Ervi3.08 (2)2.93 (2)3.45 (3)
Ge—Ervii3.03 (3)2.80 (3)3.16 (5)
Ge—Erviii3.03 (3)2.80 (3)3.16 (5)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
(V) top
Crystal data top
Er2Ge3.171Z = 2
Mr = 564.70F(000) = 476
Monoclinic, X2/m(α0γ)0sDx = 8.662 Mg m3
q = 0.41484(17)a* + 0.2236(2)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9183 (2) ŵ = 91.83 mm1
b = 6.7475 (4) ÅT = 295 K
c = 4.0932 (2) Ågray-metallic
β = 89.813 (4)°cylinder, ? × ? × ? mm
V = 108.22 (1) Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Scan method: continuous
Radiation source: sealed tubeAbsorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
None monochromatorTmin = ?, Tmax = ?
Specimen mounting: capillary2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Data collection mode: transmission
Refinement top
Refinement on F241 parameters
Rp = 0.0360 restraints
Rwp = 0.0511 constraint
Rexp = 0.012Weighting scheme based on measured s.u.'s
R(F) = 0.062(Δ/σ)max = 0.092
χ2 = 17.140Background function: 10 Legendre polynoms
7270 data pointsPreferred orientation correction: none
Profile function: Pseudo-Voigt
Crystal data top
Er2Ge3.171β = 89.813 (4)°
Mr = 564.70V = 108.22 (1) Å3
Monoclinic, X2/m(α0γ)0sZ = 2
q = 0.41484(17)a* + 0.2236(2)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9183 (2) ŵ = 91.83 mm1
b = 6.7475 (4) ÅT = 295 K
c = 4.0932 (2) Åcylinder, ? × ? × ? mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Absorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Specimen mounting: capillaryTmin = ?, Tmax = ?
Data collection mode: transmission2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Scan method: continuous
Refinement top
Rp = 0.036χ2 = 17.140
Rwp = 0.0517270 data points
Rexp = 0.01241 parameters
R(F) = 0.0620 restraints
Special details top

Refinement. Impurity present is Er2O3 Parameters for this were not refined.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ge0.50.178 (3)0.50.016 (2)*
Er0000.0098 (13)*
Bond lengths (Å) top
AverageMinimumMaximum
Ge—Gei2.59 (4)2.42 (4)2.70 (5)
Ge—Geii2.55 (3)2.33 (3)2.62 (3)
Ge—Geiii2.55 (3)2.29 (3)2.62 (3)
Ge—Er3.08 (2)2.94 (2)3.41 (2)
Ge—Eriv3.05 (2)2.90 (2)3.50 (2)
Ge—Erv3.05 (2)2.90 (2)3.50 (2)
Ge—Ervi3.08 (2)2.94 (2)3.41 (2)
Ge—Ervii3.03 (3)2.83 (3)3.17 (5)
Ge—Erviii3.03 (3)2.83 (3)3.17 (5)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
(VI) top
Crystal data top
Er2Ge3.14Z = 2
Mr = 562.45F(000) = 746
Monoclinic, X2/m(α0γ)0sDx = 8.654 Mg m3
q = 0.42980(16)a* + 0.2278(2)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9142 (2) ŵ = 91.87 mm1
b = 6.7363 (4) ÅT = 295 K
c = 4.0917 (2) Ågray-metallic
β = 89.810 (4)°cylinder, ? × ? × ? mm
V = 107.89 (1) Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Scan method: continuous
Radiation source: sealed tubeAbsorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
None monochromatorTmin = ?, Tmax = ?
Specimen mounting: capillary2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Data collection mode: transmission
Refinement top
Refinement on F242 parameters
Rp = 0.0350 restraints
Rwp = 0.0511 constraint
Rexp = 0.012Weighting scheme based on measured s.u.'s
R(F) = 0.062(Δ/σ)max = 0.050
χ2 = 17.223Background function: 10 Legendre polynoms
7270 data pointsPreferred orientation correction: none
Profile function: Pseudo-Voigt
Crystal data top
Er2Ge3.14β = 89.810 (4)°
Mr = 562.45V = 107.89 (1) Å3
Monoclinic, X2/m(α0γ)0sZ = 2
q = 0.42980(16)a* + 0.2278(2)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9142 (2) ŵ = 91.87 mm1
b = 6.7363 (4) ÅT = 295 K
c = 4.0917 (2) Åcylinder, ? × ? × ? mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Absorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Specimen mounting: capillaryTmin = ?, Tmax = ?
Data collection mode: transmission2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Scan method: continuous
Refinement top
Rp = 0.035χ2 = 17.223
Rwp = 0.0517270 data points
Rexp = 0.01242 parameters
R(F) = 0.0620 restraints
Special details top

Refinement. Impurity present is Er2O3. Parameters for this were not refined.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ge0.50.176 (4)0.50.015 (2)*
Er0000.0079 (14)*
Bond lengths (Å) top
AverageMinimumMaximum
Ge—Gei2.58 (4)2.39 (4)2.70 (5)
Ge—Geii2.55 (4)2.36 (3)2.63 (3)
Ge—Geiii2.55 (4)2.35 (3)2.63 (3)
Ge—Er3.07 (2)2.92 (3)3.41 (3)
Ge—Eriv3.04 (2)2.89 (2)3.48 (3)
Ge—Erv3.05 (2)2.89 (2)3.48 (3)
Ge—Ervi3.08 (2)2.92 (3)3.41 (3)
Ge—Ervii3.03 (3)2.84 (3)3.17 (6)
Ge—Erviii3.03 (3)2.84 (3)3.17 (6)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
(VII) top
Crystal data top
Er2Ge3.125Z = 2
Mr = 561.36F(000) = 476
Monoclinic, X2/m(α0γ)0sDx = 8.653 Mg m3
q = 0.43766(14)a* + 0.23005(19)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9117 (2) ŵ = 91.92 mm1
b = 6.7296 (3) ÅT = 295 K
c = 4.09129 (19) Ågray-metallic
β = 89.805 (4)°cylinder, ? × ? × ? mm
V = 107.70 (1) Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Scan method: continuous
Radiation source: sealed tubeAbsorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
None monochromatorTmin = ?, Tmax = ?
Specimen mounting: capillary2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Data collection mode: transmission
Refinement top
Refinement on F237 parameters
Rp = 0.0340 restraints
Rwp = 0.0481 constraint
Rexp = 0.012Weighting scheme based on measured s.u.'s
R(F) = 0.062(Δ/σ)max = 0.046
χ2 = 15.761Background function: 10 Legendre polynoms
7270 data pointsPreferred orientation correction: none
Profile function: Pseudo-Voigt
Crystal data top
Er2Ge3.125β = 89.805 (4)°
Mr = 561.36V = 107.70 (1) Å3
Monoclinic, X2/m(α0γ)0sZ = 2
q = 0.43766(14)a* + 0.23005(19)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9117 (2) ŵ = 91.92 mm1
b = 6.7296 (3) ÅT = 295 K
c = 4.09129 (19) Åcylinder, ? × ? × ? mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Absorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Specimen mounting: capillaryTmin = ?, Tmax = ?
Data collection mode: transmission2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Scan method: continuous
Refinement top
Rp = 0.034χ2 = 15.761
Rwp = 0.0487270 data points
Rexp = 0.01237 parameters
R(F) = 0.0620 restraints
Special details top

Refinement. Impurity present is Er2O3. Parameters for this were not refined.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ge0.50.170 (3)0.50.0172 (19)*
Er0000.0109 (12)*
Bond lengths (Å) top
AverageMinimumMaximum
Ge—Gei2.51 (6)2.20 (6)2.70 (7)
Ge—Geii2.53 (5)1.47 (5)2.63 (5)
Ge—Geiii2.53 (5)1.47 (5)2.63 (5)
Ge—Er3.06 (3)2.93 (4)3.32 (3)
Ge—Eriv3.03 (3)2.88 (3)3.43 (3)
Ge—Erv3.03 (3)2.88 (3)3.43 (3)
Ge—Ervi3.06 (3)2.93 (4)3.32 (3)
Ge—Ervii3.05 (4)2.87 (3)3.20 (8)
Ge—Erviii3.05 (4)2.87 (3)3.20 (8)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
(VIII) top
Crystal data top
Er2Ge3.122Z = 2
Mr = 561.15F(000) = 476
Monoclinic, X2/m(α0γ)0sDx = 8.651 Mg m3
q = 0.43886(17)a* + 0.2302(2)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9113 (3) ŵ = 91.92 mm1
b = 6.7290 (5) ÅT = 295 K
c = 4.0912 (2) Ågray-metallic
β = 89.805 (5)°cylinder, ? × ? × ? mm
V = 107.67 (2) Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Scan method: continuous
Radiation source: sealed tubeAbsorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
None monochromatorTmin = ?, Tmax = ?
Specimen mounting: capillary2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Data collection mode: transmission
Refinement top
Refinement on F236 parameters
Rp = 0.0330 restraints
Rwp = 0.0468 constraints
Rexp = 0.012Weighting scheme based on measured s.u.'s
R(F) = 0.061(Δ/σ)max = 0.049
χ2 = 14.364Background function: 10 Legendre polynoms
7270 data pointsPreferred orientation correction: none
Profile function: Pseudo-Voigt
Crystal data top
Er2Ge3.122β = 89.805 (5)°
Mr = 561.15V = 107.67 (2) Å3
Monoclinic, X2/m(α0γ)0sZ = 2
q = 0.43886(17)a* + 0.2302(2)c*Cu Kα radiation, λ = 1.54178 Å
a = 3.9113 (3) ŵ = 91.92 mm1
b = 6.7290 (5) ÅT = 295 K
c = 4.0912 (2) Åcylinder, ? × ? × ? mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Absorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Specimen mounting: capillaryTmin = ?, Tmax = ?
Data collection mode: transmission2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Scan method: continuous
Refinement top
Rp = 0.033χ2 = 14.364
Rwp = 0.0467270 data points
Rexp = 0.01236 parameters
R(F) = 0.0610 restraints
Special details top

Refinement. Second phase present is Er2Ge3. Parameters for this were refined. Impurity present is Er2O3 Parameters for this were not refined.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ge0.50.167 (3)0.50.0139 (16)*
Er0000.0094 (9)*
Bond lengths (Å) top
AverageMinimumMaximum
Ge—Gei2.51 (6)2.18 (6)2.72 (7)
Ge—Geii2.53 (5)1.50 (5)2.63 (4)
Ge—Geiii2.53 (5)1.50 (5)2.63 (4)
Ge—Er3.06 (3)2.88 (4)3.36 (3)
Ge—Eriv3.03 (3)2.86 (3)3.40 (4)
Ge—Erv3.03 (3)2.86 (3)3.40 (4)
Ge—Ervi3.06 (3)2.88 (4)3.36 (3)
Ge—Ervii3.05 (4)2.91 (4)3.20 (8)
Ge—Erviii3.06 (4)2.91 (4)3.20 (8)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
(IX) top
Crystal data top
Er2Ge3Z = 2
Mr = 552.29F(000) = 476
Monoclinic, X2/m(α0γ)0sDx = 8.643 Mg m3
q = 0.50000a* + 0.25000c*Cu Kα radiation, λ = 1.54178 Å
a = 3.8901 (10) ŵ = 92.35 mm1
b = 6.6544 (11) ÅT = 295 K
c = 4.0980 (8) Ågray-metallic
β = 89.74 (2)°cylinder, ? × ? × ? mm
V = 106.08 (2) Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Scan method: continuous
Radiation source: sealed tubeAbsorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
None monochromatorTmin = ?, Tmax = ?
Specimen mounting: capillary2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Data collection mode: transmission
Refinement top
Refinement on F236 parameters
Rp = 0.0330 restraints
Rwp = 0.0468 constraints
Rexp = 0.012Weighting scheme based on measured s.u.'s
R(F) = 0.061(Δ/σ)max = 0.049
χ2 = 14.364Background function: 10 Legendre polynoms
7270 data pointsPreferred orientation correction: none
Profile function: Pseudo-Voigt
Crystal data top
Er2Ge3β = 89.74 (2)°
Mr = 552.29V = 106.08 (2) Å3
Monoclinic, X2/m(α0γ)0sZ = 2
q = 0.50000a* + 0.25000c*Cu Kα radiation, λ = 1.54178 Å
a = 3.8901 (10) ŵ = 92.35 mm1
b = 6.6544 (11) ÅT = 295 K
c = 4.0980 (8) Åcylinder, ? × ? × ? mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Data collection top
PANalytical X'pert PRO
diffractometer
Absorption correction: empirical (using intensity measurements)
(Jana2000; Petricek, Dusek & Palatinus, 2000)
Specimen mounting: capillaryTmin = ?, Tmax = ?
Data collection mode: transmission2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017°
Scan method: continuous
Refinement top
Rp = 0.033χ2 = 14.364
Rwp = 0.0467270 data points
Rexp = 0.01236 parameters
R(F) = 0.0610 restraints
Special details top

Refinement. Presented phase is a minority phase. The main phase is Er2Ge3.122 Impurity present is Er2O3 Parameters for this were not refined.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Geb0.50.1667750.50.0139 (16)*
Erb0000.0094 (9)*
Bond lengths (Å) top
AverageMinimumMaximum
Ge—Gei2.51 (6)2.18 (6)2.72 (7)
Ge—Geii2.53 (5)1.50 (5)2.63 (4)
Ge—Geiii2.53 (5)1.50 (5)2.63 (4)
Ge—Er3.06 (3)2.88 (4)3.36 (3)
Ge—Eriv3.03 (3)2.86 (3)3.40 (4)
Ge—Erv3.03 (3)2.86 (3)3.40 (4)
Ge—Ervi3.06 (3)2.88 (4)3.36 (3)
Ge—Ervii3.05 (4)2.91 (4)3.20 (8)
Ge—Erviii3.06 (4)2.91 (4)3.20 (8)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.

Experimental details

(I)(II)(III)(IV)
Crystal data
Chemical formulaEr2Ge3.188Er2Ge3.188Er2Ge3.186Er2Ge3.182
Mr565.9565.94565.79565.50
Crystal system, space groupMonoclinic, X2/m(α0γ)0sMonoclinic, X2/m(α0γ)0sMonoclinic, X2/m(α0γ)0s§Monoclinic, X2/m(α0γ)0s††
Temperature (K)295295295295
Wave vectorsq = 0.40577(17)a* + 0.2205(3)c*q = 0.40612(16)a* + 0.2206(2)c*q = 0.40712(13)a* + 0.22091(19)c*q = 0.40890(17)a* + 0.2214(2)c*
a, b, c (Å)3.9208 (2), 6.7547 (4), 4.0945 (2)3.9206 (2), 6.7543 (4), 4.09383 (19)3.92030 (18), 6.7532 (3), 4.09406 (16)3.9198 (2), 6.7518 (4), 4.0941 (2)
β (°) 89.811 (4) 89.813 (4) 89.813 (3) 89.813 (4)
V3)108.44 (1)108.41 (1)108.39 (1)108.35 (1)
Z2222
Radiation typeCu Kα, λ = 1.54178 ÅCu Kα, λ = 1.54178 ÅCu Kα, λ = 1.54178 ÅCu Kα, λ = 1.54178 Å
µ (mm1)91.7791.7991.7991.79
Specimen shape, size (mm)Cylinder, ? × ? × ?Cylinder, ? × ? × ?Cylinder, ? × ? × ?Cylinder, ? × ? × ?
Data collection
DiffractometerPANalytical X'pert PRO
diffractometer
PANalytical X'pert PRO
diffractometer
PANalytical X'pert PRO
diffractometer
PANalytical X'pert PRO
diffractometer
Specimen mountingCapillaryCapillaryCapillaryCapillary
Data collection modeTransmissionTransmissionTransmissionTransmission
Scan methodContinuousContinuousContinuousContinuous
Absorption correctionEmpirical
(Jana2000; Petricek, Dusek & Palatinus, 2000)
2θ values (°)2θmin = 13.008 2θmax = 119.994 2θstep = 0.0172θmin = 13.008 2θmax = 119.994 2θstep = 0.0172θmin = 13.008 2θmax = 119.994 2θstep = 0.0172θmin = 8.517 2θmax = 129.992 2θstep = 0.017
Refinement
R factors and goodness of fitRp = 0.032, Rwp = 0.045, Rexp = 0.011, R(F) = 0.059, χ2 = 15.920Rp = 0.031, Rwp = 0.044, Rexp = 0.011, R(F) = 0.054, χ2 = 14.823Rp = 0.031, Rwp = 0.045, Rexp = 0.012, R(F) = 0.048, χ2 = 15.054Rp = 0.034, Rwp = 0.048, Rexp = 0.012, R(F) = 0.063, χ2 = 16.080
No. of data points6403640364037270
No. of parameters51515151
(Δ/σ)max0.0500.0500.0470.416


(V)(VI)(VII)(VIII)
Crystal data
Chemical formulaEr2Ge3.171Er2Ge3.14Er2Ge3.125Er2Ge3.122
Mr564.70562.45561.36561.15
Crystal system, space groupMonoclinic, X2/m(α0γ)0s‡‡Monoclinic, X2/m(α0γ)0s§§Monoclinic, X2/m(α0γ)0s†††Monoclinic, X2/m(α0γ)0s‡‡‡
Temperature (K)295295295295
Wave vectorsq = 0.41484(17)a* + 0.2236(2)c*q = 0.42980(16)a* + 0.2278(2)c*q = 0.43766(14)a* + 0.23005(19)c*q = 0.43886(17)a* + 0.2302(2)c*
a, b, c (Å)3.9183 (2), 6.7475 (4), 4.0932 (2)3.9142 (2), 6.7363 (4), 4.0917 (2)3.9117 (2), 6.7296 (3), 4.09129 (19)3.9113 (3), 6.7290 (5), 4.0912 (2)
β (°) 89.813 (4) 89.810 (4) 89.805 (4) 89.805 (5)
V3)108.22 (1)107.89 (1)107.70 (1)107.67 (2)
Z2222
Radiation typeCu Kα, λ = 1.54178 ÅCu Kα, λ = 1.54178 ÅCu Kα, λ = 1.54178 ÅCu Kα, λ = 1.54178 Å
µ (mm1)91.8391.8791.9291.92
Specimen shape, size (mm)Cylinder, ? × ? × ?Cylinder, ? × ? × ?Cylinder, ? × ? × ?Cylinder, ? × ? × ?
Data collection
DiffractometerPANalytical X'pert PRO
diffractometer
PANalytical X'pert PRO
diffractometer
PANalytical X'pert PRO
diffractometer
PANalytical X'pert PRO
diffractometer
Specimen mountingCapillaryCapillaryCapillaryCapillary
Data collection modeTransmissionTransmissionTransmissionTransmission
Scan methodContinuousContinuousContinuousContinuous
Absorption correction
2θ values (°)2θmin = 8.517 2θmax = 129.992 2θstep = 0.0172θmin = 8.517 2θmax = 129.992 2θstep = 0.0172θmin = 8.517 2θmax = 129.992 2θstep = 0.0172θmin = 8.517 2θmax = 129.992 2θstep = 0.017
Refinement
R factors and goodness of fitRp = 0.036, Rwp = 0.051, Rexp = 0.012, R(F) = 0.062, χ2 = 17.140Rp = 0.035, Rwp = 0.051, Rexp = 0.012, R(F) = 0.062, χ2 = 17.223Rp = 0.034, Rwp = 0.048, Rexp = 0.012, R(F) = 0.062, χ2 = 15.761Rp = 0.033, Rwp = 0.046, Rexp = 0.012, R(F) = 0.061, χ2 = 14.364
No. of data points7270727072707270
No. of parameters41423736
(Δ/σ)max0.0920.0500.0460.049


(IX)
Crystal data
Chemical formulaEr2Ge3
Mr552.29
Crystal system, space groupMonoclinic, X2/m(α0γ)0s§§§
Temperature (K)295
Wave vectorsq = 0.50000a* + 0.25000c*
a, b, c (Å)3.8901 (10), 6.6544 (11), 4.0980 (8)
β (°) 89.74 (2)
V3)106.08 (2)
Z2
Radiation typeCu Kα, λ = 1.54178 Å
µ (mm1)92.35
Specimen shape, size (mm)Cylinder, ? × ? × ?
Data collection
DiffractometerPANalytical X'pert PRO
diffractometer
Specimen mountingCapillary
Data collection modeTransmission
Scan methodContinuous
Absorption correction
2θ values (°)2θmin = 8.517 2θmax = 129.992 2θstep = 0.017
Refinement
R factors and goodness of fitRp = 0.033, Rwp = 0.046, Rexp = 0.012, R(F) = 0.061, χ2 = 14.364
No. of data points7270
No. of parameters36
(Δ/σ)max0.049

† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

§ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

†† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

‡‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

§§ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

††† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

‡‡‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

§§§ Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, 1/2−x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, 1/2+x4; (5) 1/2+x1, 1/2+x2, x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, −x3, −x4; (7) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, x3, x4.

Computer programs: (Jana2000; Petricek and Dusek, 2000).

Selected bond lengths (Å) for (I) top
AverageMinimumMaximum
Ge—Gei2.58 (4)2.46 (4)2.66 (5)
Ge—Geii2.55 (4)2.34 (3)2.65 (3)
Ge—Geiii2.55 (4)2.32 (3)2.65 (3)
Ge—Er3.08 (2)2.95 (2)3.44 (3)
Ge—Eriv3.06 (2)2.88 (3)3.55 (3)
Ge—Erv3.06 (2)2.88 (2)3.55 (3)
Ge—Ervi3.08 (2)2.95 (2)3.44 (3)
Ge—Ervii3.03 (3)2.78 (3)3.18 (6)
Ge—Erviii3.03 (3)2.78 (3)3.18 (6)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
Selected bond lengths (Å) for (II) top
AverageMinimumMaximum
Ge—Gei2.59 (4)2.46 (4)2.67 (5)
Ge—Geii2.56 (3)2.36 (3)2.67 (3)
Ge—Geiii2.56 (3)2.34 (3)2.67 (3)
Ge—Er3.08 (2)2.93 (2)3.45 (2)
Ge—Eriv3.06 (2)2.86 (2)3.57 (2)
Ge—Erv3.06 (2)2.86 (2)3.57 (2)
Ge—Ervi3.09 (2)2.93 (2)3.45 (2)
Ge—Ervii3.03 (3)2.79 (3)3.16 (5)
Ge—Erviii3.03 (3)2.78 (3)3.16 (5)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
Selected bond lengths (Å) for (III) top
AverageMinimumMaximum
Ge—Gei2.58 (3)2.44 (4)2.67 (4)
Ge—Geii2.56 (3)2.33 (2)2.65 (2)
Ge—Geiii2.55 (3)2.31 (2)2.65 (2)
Ge—Er3.080 (19)2.93 (2)3.44 (2)
Ge—Eriv3.054 (18)2.88 (2)3.54 (2)
Ge—Erv3.057 (18)2.88 (2)3.54 (2)
Ge—Ervi3.082 (19)2.93 (2)3.44 (2)
Ge—Ervii3.03 (3)2.80 (2)3.17 (4)
Ge—Erviii3.03 (3)2.80 (2)3.17 (4)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
Selected bond lengths (Å) for (IV) top
AverageMinimumMaximum
Ge—Gei2.60 (4)2.45 (4)2.69 (5)
Ge—Geii2.55 (4)2.32 (3)2.65 (3)
Ge—Geiii2.56 (4)2.32 (3)2.65 (3)
Ge—Er3.08 (2)2.93 (2)3.45 (3)
Ge—Eriv3.06 (2)2.88 (3)3.54 (3)
Ge—Erv3.06 (2)2.88 (3)3.54 (3)
Ge—Ervi3.08 (2)2.93 (2)3.45 (3)
Ge—Ervii3.03 (3)2.80 (3)3.16 (5)
Ge—Erviii3.03 (3)2.80 (3)3.16 (5)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
Selected bond lengths (Å) for (V) top
AverageMinimumMaximum
Ge—Gei2.59 (4)2.42 (4)2.70 (5)
Ge—Geii2.55 (3)2.33 (3)2.62 (3)
Ge—Geiii2.55 (3)2.29 (3)2.62 (3)
Ge—Er3.08 (2)2.94 (2)3.41 (2)
Ge—Eriv3.05 (2)2.90 (2)3.50 (2)
Ge—Erv3.05 (2)2.90 (2)3.50 (2)
Ge—Ervi3.08 (2)2.94 (2)3.41 (2)
Ge—Ervii3.03 (3)2.83 (3)3.17 (5)
Ge—Erviii3.03 (3)2.83 (3)3.17 (5)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
Selected bond lengths (Å) for (VI) top
AverageMinimumMaximum
Ge—Gei2.58 (4)2.39 (4)2.70 (5)
Ge—Geii2.55 (4)2.36 (3)2.63 (3)
Ge—Geiii2.55 (4)2.35 (3)2.63 (3)
Ge—Er3.07 (2)2.92 (3)3.41 (3)
Ge—Eriv3.04 (2)2.89 (2)3.48 (3)
Ge—Erv3.05 (2)2.89 (2)3.48 (3)
Ge—Ervi3.08 (2)2.92 (3)3.41 (3)
Ge—Ervii3.03 (3)2.84 (3)3.17 (6)
Ge—Erviii3.03 (3)2.84 (3)3.17 (6)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
Selected bond lengths (Å) for (VII) top
AverageMinimumMaximum
Ge—Gei2.51 (6)2.20 (6)2.70 (7)
Ge—Geii2.53 (5)1.47 (5)2.63 (5)
Ge—Geiii2.53 (5)1.47 (5)2.63 (5)
Ge—Er3.06 (3)2.93 (4)3.32 (3)
Ge—Eriv3.03 (3)2.88 (3)3.43 (3)
Ge—Erv3.03 (3)2.88 (3)3.43 (3)
Ge—Ervi3.06 (3)2.93 (4)3.32 (3)
Ge—Ervii3.05 (4)2.87 (3)3.20 (8)
Ge—Erviii3.05 (4)2.87 (3)3.20 (8)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
Selected bond lengths (Å) for (VIII) top
AverageMinimumMaximum
Ge—Gei2.51 (6)2.18 (6)2.72 (7)
Ge—Geii2.53 (5)1.50 (5)2.63 (4)
Ge—Geiii2.53 (5)1.50 (5)2.63 (4)
Ge—Er3.06 (3)2.88 (4)3.36 (3)
Ge—Eriv3.03 (3)2.86 (3)3.40 (4)
Ge—Erv3.03 (3)2.86 (3)3.40 (4)
Ge—Ervi3.06 (3)2.88 (4)3.36 (3)
Ge—Ervii3.05 (4)2.91 (4)3.20 (8)
Ge—Erviii3.06 (4)2.91 (4)3.20 (8)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
Selected bond lengths (Å) for (IX) top
AverageMinimumMaximum
Ge—Gei2.51 (6)2.18 (6)2.72 (7)
Ge—Geii2.53 (5)1.50 (5)2.63 (4)
Ge—Geiii2.53 (5)1.50 (5)2.63 (4)
Ge—Er3.06 (3)2.88 (4)3.36 (3)
Ge—Eriv3.03 (3)2.86 (3)3.40 (4)
Ge—Erv3.03 (3)2.86 (3)3.40 (4)
Ge—Ervi3.06 (3)2.88 (4)3.36 (3)
Ge—Ervii3.05 (4)2.91 (4)3.20 (8)
Ge—Erviii3.06 (4)2.91 (4)3.20 (8)
Symmetry codes: (i) x1+1, x2, x3+1, x4; (ii) x1+1/2, x2+1/2, x3+1, x1/2; (iii) x1+3/2, x2+1/2, x3+1, x1/2; (iv) x1, x2, x3+1, x4; (v) x1+1, x2, x3, x4; (vi) x1+1, x2, x3+1, x4; (vii) x1+1/2, x2+1/2, x3, x1/2; (viii) x1+1/2, x2+1/2, x3+1, x1/2.
 

Subscribe to Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. B
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds