Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768108005119/ck5030sup1.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030Isup2.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030IIsup3.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030IIIsup4.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030IVsup5.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030Vsup6.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030VIsup7.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030VIIsup8.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030VIIIsup9.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768108005119/ck5030IXsup10.rtv |
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).
Er2Ge3.188 | Z = 2 |
Mr = 565.9 | F(000) = 476 |
Monoclinic, X2/m(α0γ)0s† | Dx = 8.664 Mg m−3 |
q = 0.40577(17)a* + 0.2205(3)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9208 (2) Å | µ = 91.77 mm−1 |
b = 6.7547 (4) Å | T = 295 K |
c = 4.0945 (2) Å | gray 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. |
PANalytical X'pert PRO diffractometer | Scan method: continuous |
Radiation source: sealed tube | Absorption correction: empirical (Jana2000; Petricek, Dusek & Palatinus, 2000) |
None monochromator | Tmin = ?, Tmax = ? |
Specimen mounting: capillary | 2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017° |
Data collection mode: transmission |
Refinement on F2 | 51 parameters |
Rp = 0.032 | 0 restraints |
Rwp = 0.045 | 1 constraint |
Rexp = 0.011 | Weighting scheme based on measured s.u.'s |
R(F) = 0.059 | (Δ/σ)max = 0.050 |
χ2 = 15.920 | Background function: 10 Legendre polynoms |
6403 data points | Preferred orientation correction: none |
Profile function: Pseudo-Voigt |
Er2Ge3.188 | β = 89.811 (4)° |
Mr = 565.9 | V = 108.44 (1) Å3 |
Monoclinic, X2/m(α0γ)0s† | Z = 2 |
q = 0.40577(17)a* + 0.2205(3)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9208 (2) Å | µ = 91.77 mm−1 |
b = 6.7547 (4) Å | T = 295 K |
c = 4.0945 (2) Å | cylinder, ? × ? × ? 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. |
PANalytical X'pert PRO diffractometer | Absorption correction: empirical (Jana2000; Petricek, Dusek & Palatinus, 2000) |
Specimen mounting: capillary | Tmin = ?, Tmax = ? |
Data collection mode: transmission | 2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017° |
Scan method: continuous |
Rp = 0.032 | χ2 = 15.920 |
Rwp = 0.045 | 6403 data points |
Rexp = 0.011 | 51 parameters |
R(F) = 0.059 | 0 restraints |
Refinement. Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined. |
x | y | z | Uiso*/Ueq | ||
Ge | 0.5 | 0.180 (3) | 0.5 | 0.0149 (19)* | |
Er | 0 | 0 | 0 | 0.0069 (11)* |
Average | Minimum | Maximum | |
Ge—Gei | 2.58 (4) | 2.46 (4) | 2.66 (5) |
Ge—Geii | 2.55 (4) | 2.34 (3) | 2.65 (3) |
Ge—Geiii | 2.55 (4) | 2.32 (3) | 2.65 (3) |
Ge—Er | 3.08 (2) | 2.95 (2) | 3.44 (3) |
Ge—Eriv | 3.06 (2) | 2.88 (3) | 3.55 (3) |
Ge—Erv | 3.06 (2) | 2.88 (2) | 3.55 (3) |
Ge—Ervi | 3.08 (2) | 2.95 (2) | 3.44 (3) |
Ge—Ervii | 3.03 (3) | 2.78 (3) | 3.18 (6) |
Ge—Erviii | 3.03 (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. |
Er2Ge3.188 | Z = 2 |
Mr = 565.94 | F(000) = 476 |
Monoclinic, X2/m(α0γ)0s† | Dx = 8.666 Mg m−3 |
q = 0.40612(16)a* + 0.2206(2)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9206 (2) Å | µ = 91.79 mm−1 |
b = 6.7543 (4) Å | T = 295 K |
c = 4.09383 (19) Å | gray-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. |
PANalytical X'pert PRO diffractometer | Scan method: continuous |
Radiation source: sealed tube | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
None monochromator | Tmin = ?, Tmax = ? |
Specimen mounting: capillary | 2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017° |
Data collection mode: transmission |
Refinement on F2 | 51 parameters |
Rp = 0.031 | 0 restraints |
Rwp = 0.044 | 1 constraint |
Rexp = 0.011 | Weighting scheme based on measured s.u.'s |
R(F) = 0.054 | (Δ/σ)max = 0.050 |
χ2 = 14.823 | Background function: 10 Legendre polynoms |
6403 data points | Preferred orientation correction: none |
Profile function: Pseudo-Voigt |
Er2Ge3.188 | β = 89.813 (4)° |
Mr = 565.94 | V = 108.41 (1) Å3 |
Monoclinic, X2/m(α0γ)0s† | Z = 2 |
q = 0.40612(16)a* + 0.2206(2)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9206 (2) Å | µ = 91.79 mm−1 |
b = 6.7543 (4) Å | T = 295 K |
c = 4.09383 (19) Å | cylinder, ? × ? × ? 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. |
PANalytical X'pert PRO diffractometer | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
Specimen mounting: capillary | Tmin = ?, Tmax = ? |
Data collection mode: transmission | 2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017° |
Scan method: continuous |
Rp = 0.031 | χ2 = 14.823 |
Rwp = 0.044 | 6403 data points |
Rexp = 0.011 | 51 parameters |
R(F) = 0.054 | 0 restraints |
Refinement. Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined. |
x | y | z | Uiso*/Ueq | ||
Ge | 0.5 | 0.181 (2) | 0.5 | 0.0122 (18)* | |
Er | 0 | 0 | 0 | 0.0066 (10)* |
Average | Minimum | Maximum | |
Ge—Gei | 2.59 (4) | 2.46 (4) | 2.67 (5) |
Ge—Geii | 2.56 (3) | 2.36 (3) | 2.67 (3) |
Ge—Geiii | 2.56 (3) | 2.34 (3) | 2.67 (3) |
Ge—Er | 3.08 (2) | 2.93 (2) | 3.45 (2) |
Ge—Eriv | 3.06 (2) | 2.86 (2) | 3.57 (2) |
Ge—Erv | 3.06 (2) | 2.86 (2) | 3.57 (2) |
Ge—Ervi | 3.09 (2) | 2.93 (2) | 3.45 (2) |
Ge—Ervii | 3.03 (3) | 2.79 (3) | 3.16 (5) |
Ge—Erviii | 3.03 (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. |
Er2Ge3.186 | Z = 2 |
Mr = 565.79 | F(000) = 476 |
Monoclinic, X2/m(α0γ)0s† | Dx = 8.665 Mg m−3 |
q = 0.40712(13)a* + 0.22091(19)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.92030 (18) Å | µ = 91.79 mm−1 |
b = 6.7532 (3) Å | T = 295 K |
c = 4.09406 (16) Å | gray-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. |
PANalytical X'pert PRO diffractometer | Scan method: continuous |
Radiation source: sealed tube | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
None monochromator | Tmin = ?, Tmax = ? |
Specimen mounting: capillary | 2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017° |
Data collection mode: transmission |
Refinement on F2 | 51 parameters |
Rp = 0.031 | 0 restraints |
Rwp = 0.045 | 1 constraint |
Rexp = 0.012 | Weighting scheme based on measured s.u.'s |
R(F) = 0.048 | (Δ/σ)max = 0.047 |
χ2 = 15.054 | Background function: 10 Legendre polynoms |
6403 data points | Preferred orientation correction: none |
Profile function: Pseudo-Voigt |
Er2Ge3.186 | β = 89.813 (3)° |
Mr = 565.79 | V = 108.39 (1) Å3 |
Monoclinic, X2/m(α0γ)0s† | Z = 2 |
q = 0.40712(13)a* + 0.22091(19)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.92030 (18) Å | µ = 91.79 mm−1 |
b = 6.7532 (3) Å | T = 295 K |
c = 4.09406 (16) Å | cylinder, ? × ? × ? 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. |
PANalytical X'pert PRO diffractometer | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
Specimen mounting: capillary | Tmin = ?, Tmax = ? |
Data collection mode: transmission | 2θmin = 13.008°, 2θmax = 119.994°, 2θstep = 0.017° |
Scan method: continuous |
Rp = 0.031 | χ2 = 15.054 |
Rwp = 0.045 | 6403 data points |
Rexp = 0.012 | 51 parameters |
R(F) = 0.048 | 0 restraints |
Refinement. Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined. |
x | y | z | Uiso*/Ueq | ||
Ge | 0.5 | 0.181 (2) | 0.5 | 0.0151 (17)* | |
Er | 0 | 0 | 0 | 0.0080 (10)* |
Average | Minimum | Maximum | |
Ge—Gei | 2.58 (3) | 2.44 (4) | 2.67 (4) |
Ge—Geii | 2.56 (3) | 2.33 (2) | 2.65 (2) |
Ge—Geiii | 2.55 (3) | 2.31 (2) | 2.65 (2) |
Ge—Er | 3.080 (19) | 2.93 (2) | 3.44 (2) |
Ge—Eriv | 3.054 (18) | 2.88 (2) | 3.54 (2) |
Ge—Erv | 3.057 (18) | 2.88 (2) | 3.54 (2) |
Ge—Ervi | 3.082 (19) | 2.93 (2) | 3.44 (2) |
Ge—Ervii | 3.03 (3) | 2.80 (2) | 3.17 (4) |
Ge—Erviii | 3.03 (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. |
Er2Ge3.182 | Z = 2 |
Mr = 565.50 | F(000) = 476 |
Monoclinic, X2/m(α0γ)0s† | Dx = 8.664 Mg m−3 |
q = 0.40890(17)a* + 0.2214(2)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9198 (2) Å | µ = 91.79 mm−1 |
b = 6.7518 (4) Å | T = 295 K |
c = 4.0941 (2) Å | gray-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. |
PANalytical X'pert PRO diffractometer | Scan method: continuous |
Radiation source: sealed tube | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
None monochromator | Tmin = ?, Tmax = ? |
Specimen mounting: capillary | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Data collection mode: transmission |
Refinement on F2 | 51 parameters |
Rp = 0.034 | 0 restraints |
Rwp = 0.048 | 1 constraint |
Rexp = 0.012 | Weighting scheme based on measured s.u.'s |
R(F) = 0.063 | (Δ/σ)max = 0.416 |
χ2 = 16.080 | Background function: 10 Legendre polynoms |
7270 data points | Preferred orientation correction: none |
Profile function: Pseudo-Voigt |
Er2Ge3.182 | β = 89.813 (4)° |
Mr = 565.50 | V = 108.35 (1) Å3 |
Monoclinic, X2/m(α0γ)0s† | Z = 2 |
q = 0.40890(17)a* + 0.2214(2)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9198 (2) Å | µ = 91.79 mm−1 |
b = 6.7518 (4) Å | T = 295 K |
c = 4.0941 (2) Å | cylinder, ? × ? × ? 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. |
PANalytical X'pert PRO diffractometer | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
Specimen mounting: capillary | Tmin = ?, Tmax = ? |
Data collection mode: transmission | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Scan method: continuous |
Rp = 0.034 | 7270 data points |
Rwp = 0.048 | 51 parameters |
Rexp = 0.012 | 0 restraints |
R(F) = 0.063 | (Δ/σ)max = 0.416 |
χ2 = 16.080 |
Refinement. Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined. |
x | y | z | Uiso*/Ueq | ||
Ge | 0.5 | 0.182 (3) | 0.5 | 0.015 (2)* | |
Er | 0 | 0 | 0 | 0.0094 (13)* |
Average | Minimum | Maximum | |
Ge—Gei | 2.60 (4) | 2.45 (4) | 2.69 (5) |
Ge—Geii | 2.55 (4) | 2.32 (3) | 2.65 (3) |
Ge—Geiii | 2.56 (4) | 2.32 (3) | 2.65 (3) |
Ge—Er | 3.08 (2) | 2.93 (2) | 3.45 (3) |
Ge—Eriv | 3.06 (2) | 2.88 (3) | 3.54 (3) |
Ge—Erv | 3.06 (2) | 2.88 (3) | 3.54 (3) |
Ge—Ervi | 3.08 (2) | 2.93 (2) | 3.45 (3) |
Ge—Ervii | 3.03 (3) | 2.80 (3) | 3.16 (5) |
Ge—Erviii | 3.03 (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. |
Er2Ge3.171 | Z = 2 |
Mr = 564.70 | F(000) = 476 |
Monoclinic, X2/m(α0γ)0s† | Dx = 8.662 Mg m−3 |
q = 0.41484(17)a* + 0.2236(2)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9183 (2) Å | µ = 91.83 mm−1 |
b = 6.7475 (4) Å | T = 295 K |
c = 4.0932 (2) Å | gray-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. |
PANalytical X'pert PRO diffractometer | Scan method: continuous |
Radiation source: sealed tube | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
None monochromator | Tmin = ?, Tmax = ? |
Specimen mounting: capillary | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Data collection mode: transmission |
Refinement on F2 | 41 parameters |
Rp = 0.036 | 0 restraints |
Rwp = 0.051 | 1 constraint |
Rexp = 0.012 | Weighting scheme based on measured s.u.'s |
R(F) = 0.062 | (Δ/σ)max = 0.092 |
χ2 = 17.140 | Background function: 10 Legendre polynoms |
7270 data points | Preferred orientation correction: none |
Profile function: Pseudo-Voigt |
Er2Ge3.171 | β = 89.813 (4)° |
Mr = 564.70 | V = 108.22 (1) Å3 |
Monoclinic, X2/m(α0γ)0s† | Z = 2 |
q = 0.41484(17)a* + 0.2236(2)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9183 (2) Å | µ = 91.83 mm−1 |
b = 6.7475 (4) Å | T = 295 K |
c = 4.0932 (2) Å | cylinder, ? × ? × ? 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. |
PANalytical X'pert PRO diffractometer | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
Specimen mounting: capillary | Tmin = ?, Tmax = ? |
Data collection mode: transmission | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Scan method: continuous |
Rp = 0.036 | χ2 = 17.140 |
Rwp = 0.051 | 7270 data points |
Rexp = 0.012 | 41 parameters |
R(F) = 0.062 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
Ge | 0.5 | 0.178 (3) | 0.5 | 0.016 (2)* | |
Er | 0 | 0 | 0 | 0.0098 (13)* |
Average | Minimum | Maximum | |
Ge—Gei | 2.59 (4) | 2.42 (4) | 2.70 (5) |
Ge—Geii | 2.55 (3) | 2.33 (3) | 2.62 (3) |
Ge—Geiii | 2.55 (3) | 2.29 (3) | 2.62 (3) |
Ge—Er | 3.08 (2) | 2.94 (2) | 3.41 (2) |
Ge—Eriv | 3.05 (2) | 2.90 (2) | 3.50 (2) |
Ge—Erv | 3.05 (2) | 2.90 (2) | 3.50 (2) |
Ge—Ervi | 3.08 (2) | 2.94 (2) | 3.41 (2) |
Ge—Ervii | 3.03 (3) | 2.83 (3) | 3.17 (5) |
Ge—Erviii | 3.03 (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. |
Er2Ge3.14 | Z = 2 |
Mr = 562.45 | F(000) = 746 |
Monoclinic, X2/m(α0γ)0s† | Dx = 8.654 Mg m−3 |
q = 0.42980(16)a* + 0.2278(2)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9142 (2) Å | µ = 91.87 mm−1 |
b = 6.7363 (4) Å | T = 295 K |
c = 4.0917 (2) Å | gray-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. |
PANalytical X'pert PRO diffractometer | Scan method: continuous |
Radiation source: sealed tube | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
None monochromator | Tmin = ?, Tmax = ? |
Specimen mounting: capillary | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Data collection mode: transmission |
Refinement on F2 | 42 parameters |
Rp = 0.035 | 0 restraints |
Rwp = 0.051 | 1 constraint |
Rexp = 0.012 | Weighting scheme based on measured s.u.'s |
R(F) = 0.062 | (Δ/σ)max = 0.050 |
χ2 = 17.223 | Background function: 10 Legendre polynoms |
7270 data points | Preferred orientation correction: none |
Profile function: Pseudo-Voigt |
Er2Ge3.14 | β = 89.810 (4)° |
Mr = 562.45 | V = 107.89 (1) Å3 |
Monoclinic, X2/m(α0γ)0s† | Z = 2 |
q = 0.42980(16)a* + 0.2278(2)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9142 (2) Å | µ = 91.87 mm−1 |
b = 6.7363 (4) Å | T = 295 K |
c = 4.0917 (2) Å | cylinder, ? × ? × ? 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. |
PANalytical X'pert PRO diffractometer | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
Specimen mounting: capillary | Tmin = ?, Tmax = ? |
Data collection mode: transmission | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Scan method: continuous |
Rp = 0.035 | χ2 = 17.223 |
Rwp = 0.051 | 7270 data points |
Rexp = 0.012 | 42 parameters |
R(F) = 0.062 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
Ge | 0.5 | 0.176 (4) | 0.5 | 0.015 (2)* | |
Er | 0 | 0 | 0 | 0.0079 (14)* |
Average | Minimum | Maximum | |
Ge—Gei | 2.58 (4) | 2.39 (4) | 2.70 (5) |
Ge—Geii | 2.55 (4) | 2.36 (3) | 2.63 (3) |
Ge—Geiii | 2.55 (4) | 2.35 (3) | 2.63 (3) |
Ge—Er | 3.07 (2) | 2.92 (3) | 3.41 (3) |
Ge—Eriv | 3.04 (2) | 2.89 (2) | 3.48 (3) |
Ge—Erv | 3.05 (2) | 2.89 (2) | 3.48 (3) |
Ge—Ervi | 3.08 (2) | 2.92 (3) | 3.41 (3) |
Ge—Ervii | 3.03 (3) | 2.84 (3) | 3.17 (6) |
Ge—Erviii | 3.03 (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. |
Er2Ge3.125 | Z = 2 |
Mr = 561.36 | F(000) = 476 |
Monoclinic, X2/m(α0γ)0s† | Dx = 8.653 Mg m−3 |
q = 0.43766(14)a* + 0.23005(19)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9117 (2) Å | µ = 91.92 mm−1 |
b = 6.7296 (3) Å | T = 295 K |
c = 4.09129 (19) Å | gray-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. |
PANalytical X'pert PRO diffractometer | Scan method: continuous |
Radiation source: sealed tube | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
None monochromator | Tmin = ?, Tmax = ? |
Specimen mounting: capillary | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Data collection mode: transmission |
Refinement on F2 | 37 parameters |
Rp = 0.034 | 0 restraints |
Rwp = 0.048 | 1 constraint |
Rexp = 0.012 | Weighting scheme based on measured s.u.'s |
R(F) = 0.062 | (Δ/σ)max = 0.046 |
χ2 = 15.761 | Background function: 10 Legendre polynoms |
7270 data points | Preferred orientation correction: none |
Profile function: Pseudo-Voigt |
Er2Ge3.125 | β = 89.805 (4)° |
Mr = 561.36 | V = 107.70 (1) Å3 |
Monoclinic, X2/m(α0γ)0s† | Z = 2 |
q = 0.43766(14)a* + 0.23005(19)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9117 (2) Å | µ = 91.92 mm−1 |
b = 6.7296 (3) Å | T = 295 K |
c = 4.09129 (19) Å | cylinder, ? × ? × ? 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. |
PANalytical X'pert PRO diffractometer | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
Specimen mounting: capillary | Tmin = ?, Tmax = ? |
Data collection mode: transmission | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Scan method: continuous |
Rp = 0.034 | χ2 = 15.761 |
Rwp = 0.048 | 7270 data points |
Rexp = 0.012 | 37 parameters |
R(F) = 0.062 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
Ge | 0.5 | 0.170 (3) | 0.5 | 0.0172 (19)* | |
Er | 0 | 0 | 0 | 0.0109 (12)* |
Average | Minimum | Maximum | |
Ge—Gei | 2.51 (6) | 2.20 (6) | 2.70 (7) |
Ge—Geii | 2.53 (5) | 1.47 (5) | 2.63 (5) |
Ge—Geiii | 2.53 (5) | 1.47 (5) | 2.63 (5) |
Ge—Er | 3.06 (3) | 2.93 (4) | 3.32 (3) |
Ge—Eriv | 3.03 (3) | 2.88 (3) | 3.43 (3) |
Ge—Erv | 3.03 (3) | 2.88 (3) | 3.43 (3) |
Ge—Ervi | 3.06 (3) | 2.93 (4) | 3.32 (3) |
Ge—Ervii | 3.05 (4) | 2.87 (3) | 3.20 (8) |
Ge—Erviii | 3.05 (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. |
Er2Ge3.122 | Z = 2 |
Mr = 561.15 | F(000) = 476 |
Monoclinic, X2/m(α0γ)0s† | Dx = 8.651 Mg m−3 |
q = 0.43886(17)a* + 0.2302(2)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9113 (3) Å | µ = 91.92 mm−1 |
b = 6.7290 (5) Å | T = 295 K |
c = 4.0912 (2) Å | gray-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. |
PANalytical X'pert PRO diffractometer | Scan method: continuous |
Radiation source: sealed tube | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
None monochromator | Tmin = ?, Tmax = ? |
Specimen mounting: capillary | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Data collection mode: transmission |
Refinement on F2 | 36 parameters |
Rp = 0.033 | 0 restraints |
Rwp = 0.046 | 8 constraints |
Rexp = 0.012 | Weighting scheme based on measured s.u.'s |
R(F) = 0.061 | (Δ/σ)max = 0.049 |
χ2 = 14.364 | Background function: 10 Legendre polynoms |
7270 data points | Preferred orientation correction: none |
Profile function: Pseudo-Voigt |
Er2Ge3.122 | β = 89.805 (5)° |
Mr = 561.15 | V = 107.67 (2) Å3 |
Monoclinic, X2/m(α0γ)0s† | Z = 2 |
q = 0.43886(17)a* + 0.2302(2)c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.9113 (3) Å | µ = 91.92 mm−1 |
b = 6.7290 (5) Å | T = 295 K |
c = 4.0912 (2) Å | cylinder, ? × ? × ? 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. |
PANalytical X'pert PRO diffractometer | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
Specimen mounting: capillary | Tmin = ?, Tmax = ? |
Data collection mode: transmission | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Scan method: continuous |
Rp = 0.033 | χ2 = 14.364 |
Rwp = 0.046 | 7270 data points |
Rexp = 0.012 | 36 parameters |
R(F) = 0.061 | 0 restraints |
Refinement. Second phase present is Er2Ge3. Parameters for this were refined. Impurity present is Er2O3 Parameters for this were not refined. |
x | y | z | Uiso*/Ueq | ||
Ge | 0.5 | 0.167 (3) | 0.5 | 0.0139 (16)* | |
Er | 0 | 0 | 0 | 0.0094 (9)* |
Average | Minimum | Maximum | |
Ge—Gei | 2.51 (6) | 2.18 (6) | 2.72 (7) |
Ge—Geii | 2.53 (5) | 1.50 (5) | 2.63 (4) |
Ge—Geiii | 2.53 (5) | 1.50 (5) | 2.63 (4) |
Ge—Er | 3.06 (3) | 2.88 (4) | 3.36 (3) |
Ge—Eriv | 3.03 (3) | 2.86 (3) | 3.40 (4) |
Ge—Erv | 3.03 (3) | 2.86 (3) | 3.40 (4) |
Ge—Ervi | 3.06 (3) | 2.88 (4) | 3.36 (3) |
Ge—Ervii | 3.05 (4) | 2.91 (4) | 3.20 (8) |
Ge—Erviii | 3.06 (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. |
Er2Ge3 | Z = 2 |
Mr = 552.29 | F(000) = 476 |
Monoclinic, X2/m(α0γ)0s† | Dx = 8.643 Mg m−3 |
q = 0.50000a* + 0.25000c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.8901 (10) Å | µ = 92.35 mm−1 |
b = 6.6544 (11) Å | T = 295 K |
c = 4.0980 (8) Å | gray-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. |
PANalytical X'pert PRO diffractometer | Scan method: continuous |
Radiation source: sealed tube | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
None monochromator | Tmin = ?, Tmax = ? |
Specimen mounting: capillary | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Data collection mode: transmission |
Refinement on F2 | 36 parameters |
Rp = 0.033 | 0 restraints |
Rwp = 0.046 | 8 constraints |
Rexp = 0.012 | Weighting scheme based on measured s.u.'s |
R(F) = 0.061 | (Δ/σ)max = 0.049 |
χ2 = 14.364 | Background function: 10 Legendre polynoms |
7270 data points | Preferred orientation correction: none |
Profile function: Pseudo-Voigt |
Er2Ge3 | β = 89.74 (2)° |
Mr = 552.29 | V = 106.08 (2) Å3 |
Monoclinic, X2/m(α0γ)0s† | Z = 2 |
q = 0.50000a* + 0.25000c* | Cu Kα radiation, λ = 1.54178 Å |
a = 3.8901 (10) Å | µ = 92.35 mm−1 |
b = 6.6544 (11) Å | T = 295 K |
c = 4.0980 (8) Å | cylinder, ? × ? × ? 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. |
PANalytical X'pert PRO diffractometer | Absorption correction: empirical (using intensity measurements) (Jana2000; Petricek, Dusek & Palatinus, 2000) |
Specimen mounting: capillary | Tmin = ?, Tmax = ? |
Data collection mode: transmission | 2θmin = 8.517°, 2θmax = 129.992°, 2θstep = 0.017° |
Scan method: continuous |
Rp = 0.033 | χ2 = 14.364 |
Rwp = 0.046 | 7270 data points |
Rexp = 0.012 | 36 parameters |
R(F) = 0.061 | 0 restraints |
Refinement. Presented phase is a minority phase. The main phase is Er2Ge3.122 Impurity present is Er2O3 Parameters for this were not refined. |
x | y | z | Uiso*/Ueq | ||
Geb | 0.5 | 0.166775 | 0.5 | 0.0139 (16)* | |
Erb | 0 | 0 | 0 | 0.0094 (9)* |
Average | Minimum | Maximum | |
Ge—Gei | 2.51 (6) | 2.18 (6) | 2.72 (7) |
Ge—Geii | 2.53 (5) | 1.50 (5) | 2.63 (4) |
Ge—Geiii | 2.53 (5) | 1.50 (5) | 2.63 (4) |
Ge—Er | 3.06 (3) | 2.88 (4) | 3.36 (3) |
Ge—Eriv | 3.03 (3) | 2.86 (3) | 3.40 (4) |
Ge—Erv | 3.03 (3) | 2.86 (3) | 3.40 (4) |
Ge—Ervi | 3.06 (3) | 2.88 (4) | 3.36 (3) |
Ge—Ervii | 3.05 (4) | 2.91 (4) | 3.20 (8) |
Ge—Erviii | 3.06 (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 formula | Er2Ge3.188 | Er2Ge3.188 | Er2Ge3.186 | Er2Ge3.182 |
Mr | 565.9 | 565.94 | 565.79 | 565.50 |
Crystal system, space group | Monoclinic, X2/m(α0γ)0s† | Monoclinic, X2/m(α0γ)0s‡ | Monoclinic, X2/m(α0γ)0s§ | Monoclinic, X2/m(α0γ)0s†† |
Temperature (K) | 295 | 295 | 295 | 295 |
Wave vectors | q = 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) |
V (Å3) | 108.44 (1) | 108.41 (1) | 108.39 (1) | 108.35 (1) |
Z | 2 | 2 | 2 | 2 |
Radiation type | Cu Kα, λ = 1.54178 Å | Cu Kα, λ = 1.54178 Å | Cu Kα, λ = 1.54178 Å | Cu Kα, λ = 1.54178 Å |
µ (mm−1) | 91.77 | 91.79 | 91.79 | 91.79 |
Specimen shape, size (mm) | Cylinder, ? × ? × ? | Cylinder, ? × ? × ? | Cylinder, ? × ? × ? | Cylinder, ? × ? × ? |
Data collection | ||||
Diffractometer | PANalytical X'pert PRO diffractometer | PANalytical X'pert PRO diffractometer | PANalytical X'pert PRO diffractometer | PANalytical X'pert PRO diffractometer |
Specimen mounting | Capillary | Capillary | Capillary | Capillary |
Data collection mode | Transmission | Transmission | Transmission | Transmission |
Scan method | Continuous | Continuous | Continuous | Continuous |
Absorption correction | Empirical (Jana2000; Petricek, Dusek & Palatinus, 2000) | – | – | – |
2θ values (°) | 2θmin = 13.008 2θmax = 119.994 2θstep = 0.017 | 2θmin = 13.008 2θmax = 119.994 2θstep = 0.017 | 2θmin = 13.008 2θmax = 119.994 2θstep = 0.017 | 2θmin = 8.517 2θmax = 129.992 2θstep = 0.017 |
Refinement | ||||
R factors and goodness of fit | Rp = 0.032, Rwp = 0.045, Rexp = 0.011, R(F) = 0.059, χ2 = 15.920 | Rp = 0.031, Rwp = 0.044, Rexp = 0.011, R(F) = 0.054, χ2 = 14.823 | Rp = 0.031, Rwp = 0.045, Rexp = 0.012, R(F) = 0.048, χ2 = 15.054 | Rp = 0.034, Rwp = 0.048, Rexp = 0.012, R(F) = 0.063, χ2 = 16.080 |
No. of data points | 6403 | 6403 | 6403 | 7270 |
No. of parameters | 51 | 51 | 51 | 51 |
(Δ/σ)max | 0.050 | 0.050 | 0.047 | 0.416 |
(V) | (VI) | (VII) | (VIII) | |
Crystal data | ||||
Chemical formula | Er2Ge3.171 | Er2Ge3.14 | Er2Ge3.125 | Er2Ge3.122 |
Mr | 564.70 | 562.45 | 561.36 | 561.15 |
Crystal system, space group | Monoclinic, X2/m(α0γ)0s‡‡ | Monoclinic, X2/m(α0γ)0s§§ | Monoclinic, X2/m(α0γ)0s††† | Monoclinic, X2/m(α0γ)0s‡‡‡ |
Temperature (K) | 295 | 295 | 295 | 295 |
Wave vectors | q = 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) |
V (Å3) | 108.22 (1) | 107.89 (1) | 107.70 (1) | 107.67 (2) |
Z | 2 | 2 | 2 | 2 |
Radiation type | Cu Kα, λ = 1.54178 Å | Cu Kα, λ = 1.54178 Å | Cu Kα, λ = 1.54178 Å | Cu Kα, λ = 1.54178 Å |
µ (mm−1) | 91.83 | 91.87 | 91.92 | 91.92 |
Specimen shape, size (mm) | Cylinder, ? × ? × ? | Cylinder, ? × ? × ? | Cylinder, ? × ? × ? | Cylinder, ? × ? × ? |
Data collection | ||||
Diffractometer | PANalytical X'pert PRO diffractometer | PANalytical X'pert PRO diffractometer | PANalytical X'pert PRO diffractometer | PANalytical X'pert PRO diffractometer |
Specimen mounting | Capillary | Capillary | Capillary | Capillary |
Data collection mode | Transmission | Transmission | Transmission | Transmission |
Scan method | Continuous | Continuous | Continuous | Continuous |
Absorption correction | – | – | – | – |
2θ values (°) | 2θmin = 8.517 2θmax = 129.992 2θstep = 0.017 | 2θmin = 8.517 2θmax = 129.992 2θstep = 0.017 | 2θmin = 8.517 2θmax = 129.992 2θstep = 0.017 | 2θmin = 8.517 2θmax = 129.992 2θstep = 0.017 |
Refinement | ||||
R factors and goodness of fit | Rp = 0.036, Rwp = 0.051, Rexp = 0.012, R(F) = 0.062, χ2 = 17.140 | Rp = 0.035, Rwp = 0.051, Rexp = 0.012, R(F) = 0.062, χ2 = 17.223 | Rp = 0.034, Rwp = 0.048, Rexp = 0.012, R(F) = 0.062, χ2 = 15.761 | Rp = 0.033, Rwp = 0.046, Rexp = 0.012, R(F) = 0.061, χ2 = 14.364 |
No. of data points | 7270 | 7270 | 7270 | 7270 |
No. of parameters | 41 | 42 | 37 | 36 |
(Δ/σ)max | 0.092 | 0.050 | 0.046 | 0.049 |
(IX) | |
Crystal data | |
Chemical formula | Er2Ge3 |
Mr | 552.29 |
Crystal system, space group | Monoclinic, X2/m(α0γ)0s§§§ |
Temperature (K) | 295 |
Wave vectors | q = 0.50000a* + 0.25000c* |
a, b, c (Å) | 3.8901 (10), 6.6544 (11), 4.0980 (8) |
β (°) | 89.74 (2) |
V (Å3) | 106.08 (2) |
Z | 2 |
Radiation type | Cu Kα, λ = 1.54178 Å |
µ (mm−1) | 92.35 |
Specimen shape, size (mm) | Cylinder, ? × ? × ? |
Data collection | |
Diffractometer | PANalytical X'pert PRO diffractometer |
Specimen mounting | Capillary |
Data collection mode | Transmission |
Scan method | Continuous |
Absorption correction | – |
2θ values (°) | 2θmin = 8.517 2θmax = 129.992 2θstep = 0.017 |
Refinement | |
R factors and goodness of fit | Rp = 0.033, Rwp = 0.046, Rexp = 0.012, R(F) = 0.061, χ2 = 14.364 |
No. of data points | 7270 |
No. of parameters | 36 |
(Δ/σ)max | 0.049 |
† 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).
Average | Minimum | Maximum | |
Ge—Gei | 2.58 (4) | 2.46 (4) | 2.66 (5) |
Ge—Geii | 2.55 (4) | 2.34 (3) | 2.65 (3) |
Ge—Geiii | 2.55 (4) | 2.32 (3) | 2.65 (3) |
Ge—Er | 3.08 (2) | 2.95 (2) | 3.44 (3) |
Ge—Eriv | 3.06 (2) | 2.88 (3) | 3.55 (3) |
Ge—Erv | 3.06 (2) | 2.88 (2) | 3.55 (3) |
Ge—Ervi | 3.08 (2) | 2.95 (2) | 3.44 (3) |
Ge—Ervii | 3.03 (3) | 2.78 (3) | 3.18 (6) |
Ge—Erviii | 3.03 (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. |
Average | Minimum | Maximum | |
Ge—Gei | 2.59 (4) | 2.46 (4) | 2.67 (5) |
Ge—Geii | 2.56 (3) | 2.36 (3) | 2.67 (3) |
Ge—Geiii | 2.56 (3) | 2.34 (3) | 2.67 (3) |
Ge—Er | 3.08 (2) | 2.93 (2) | 3.45 (2) |
Ge—Eriv | 3.06 (2) | 2.86 (2) | 3.57 (2) |
Ge—Erv | 3.06 (2) | 2.86 (2) | 3.57 (2) |
Ge—Ervi | 3.09 (2) | 2.93 (2) | 3.45 (2) |
Ge—Ervii | 3.03 (3) | 2.79 (3) | 3.16 (5) |
Ge—Erviii | 3.03 (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. |
Average | Minimum | Maximum | |
Ge—Gei | 2.58 (3) | 2.44 (4) | 2.67 (4) |
Ge—Geii | 2.56 (3) | 2.33 (2) | 2.65 (2) |
Ge—Geiii | 2.55 (3) | 2.31 (2) | 2.65 (2) |
Ge—Er | 3.080 (19) | 2.93 (2) | 3.44 (2) |
Ge—Eriv | 3.054 (18) | 2.88 (2) | 3.54 (2) |
Ge—Erv | 3.057 (18) | 2.88 (2) | 3.54 (2) |
Ge—Ervi | 3.082 (19) | 2.93 (2) | 3.44 (2) |
Ge—Ervii | 3.03 (3) | 2.80 (2) | 3.17 (4) |
Ge—Erviii | 3.03 (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. |
Average | Minimum | Maximum | |
Ge—Gei | 2.60 (4) | 2.45 (4) | 2.69 (5) |
Ge—Geii | 2.55 (4) | 2.32 (3) | 2.65 (3) |
Ge—Geiii | 2.56 (4) | 2.32 (3) | 2.65 (3) |
Ge—Er | 3.08 (2) | 2.93 (2) | 3.45 (3) |
Ge—Eriv | 3.06 (2) | 2.88 (3) | 3.54 (3) |
Ge—Erv | 3.06 (2) | 2.88 (3) | 3.54 (3) |
Ge—Ervi | 3.08 (2) | 2.93 (2) | 3.45 (3) |
Ge—Ervii | 3.03 (3) | 2.80 (3) | 3.16 (5) |
Ge—Erviii | 3.03 (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. |
Average | Minimum | Maximum | |
Ge—Gei | 2.59 (4) | 2.42 (4) | 2.70 (5) |
Ge—Geii | 2.55 (3) | 2.33 (3) | 2.62 (3) |
Ge—Geiii | 2.55 (3) | 2.29 (3) | 2.62 (3) |
Ge—Er | 3.08 (2) | 2.94 (2) | 3.41 (2) |
Ge—Eriv | 3.05 (2) | 2.90 (2) | 3.50 (2) |
Ge—Erv | 3.05 (2) | 2.90 (2) | 3.50 (2) |
Ge—Ervi | 3.08 (2) | 2.94 (2) | 3.41 (2) |
Ge—Ervii | 3.03 (3) | 2.83 (3) | 3.17 (5) |
Ge—Erviii | 3.03 (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. |
Average | Minimum | Maximum | |
Ge—Gei | 2.58 (4) | 2.39 (4) | 2.70 (5) |
Ge—Geii | 2.55 (4) | 2.36 (3) | 2.63 (3) |
Ge—Geiii | 2.55 (4) | 2.35 (3) | 2.63 (3) |
Ge—Er | 3.07 (2) | 2.92 (3) | 3.41 (3) |
Ge—Eriv | 3.04 (2) | 2.89 (2) | 3.48 (3) |
Ge—Erv | 3.05 (2) | 2.89 (2) | 3.48 (3) |
Ge—Ervi | 3.08 (2) | 2.92 (3) | 3.41 (3) |
Ge—Ervii | 3.03 (3) | 2.84 (3) | 3.17 (6) |
Ge—Erviii | 3.03 (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. |
Average | Minimum | Maximum | |
Ge—Gei | 2.51 (6) | 2.20 (6) | 2.70 (7) |
Ge—Geii | 2.53 (5) | 1.47 (5) | 2.63 (5) |
Ge—Geiii | 2.53 (5) | 1.47 (5) | 2.63 (5) |
Ge—Er | 3.06 (3) | 2.93 (4) | 3.32 (3) |
Ge—Eriv | 3.03 (3) | 2.88 (3) | 3.43 (3) |
Ge—Erv | 3.03 (3) | 2.88 (3) | 3.43 (3) |
Ge—Ervi | 3.06 (3) | 2.93 (4) | 3.32 (3) |
Ge—Ervii | 3.05 (4) | 2.87 (3) | 3.20 (8) |
Ge—Erviii | 3.05 (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. |
Average | Minimum | Maximum | |
Ge—Gei | 2.51 (6) | 2.18 (6) | 2.72 (7) |
Ge—Geii | 2.53 (5) | 1.50 (5) | 2.63 (4) |
Ge—Geiii | 2.53 (5) | 1.50 (5) | 2.63 (4) |
Ge—Er | 3.06 (3) | 2.88 (4) | 3.36 (3) |
Ge—Eriv | 3.03 (3) | 2.86 (3) | 3.40 (4) |
Ge—Erv | 3.03 (3) | 2.86 (3) | 3.40 (4) |
Ge—Ervi | 3.06 (3) | 2.88 (4) | 3.36 (3) |
Ge—Ervii | 3.05 (4) | 2.91 (4) | 3.20 (8) |
Ge—Erviii | 3.06 (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. |
Average | Minimum | Maximum | |
Ge—Gei | 2.51 (6) | 2.18 (6) | 2.72 (7) |
Ge—Geii | 2.53 (5) | 1.50 (5) | 2.63 (4) |
Ge—Geiii | 2.53 (5) | 1.50 (5) | 2.63 (4) |
Ge—Er | 3.06 (3) | 2.88 (4) | 3.36 (3) |
Ge—Eriv | 3.03 (3) | 2.86 (3) | 3.40 (4) |
Ge—Erv | 3.03 (3) | 2.86 (3) | 3.40 (4) |
Ge—Ervi | 3.06 (3) | 2.88 (4) | 3.36 (3) |
Ge—Ervii | 3.05 (4) | 2.91 (4) | 3.20 (8) |
Ge—Erviii | 3.06 (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. |