HTML report created by T.R. [CDIFX/ISCR] - Date: 28-04-2022 at 16:58:48
Working directory: d:\structures\uni03ge2_sc_wroclaw
Input CIF file : archive.cif
CRYSCALC version : 22.02 [Thierry Roisnel (CDIFX/PRTS/ISCR UMR6226 CNRS - Univ Rennes)]
Crystal structure report for uni0.3ge2_1
X-ray crystallographic study
(0.25(Ge8Ni1.35U4)); M = 403.02. A suitable crystal for X-ray diffraction single crystal experiment (black irregular, dimensions = 0.16 x 0.056 x 0.026 mm) was selected and mounted on the goniometer head of a ? (?) diffractometer equipped with a CCD plate detector, using Mo-Kα radiation (λ = 0.71073 Å, multilayer monochromator) at T = 295 K. Crystal structure has been described in orthorhombic symmetry and C m c m (I.T.#63) centric space group. Cell parameters have been refined as follows: a = 4.1000(2), b = 15.8711(9), c = 4.0195(2) Å, V = 261.55(2) Å3. Number of formula unit Z is equal to 4 and calculated density d and absorption coefficient µ values are 10.235 g.cm-3 and 86.563 mm-1 respectively. Crystal structure was solved by dual-space algorithm using SHELXT program [1], (SHELXL-2014 [2]). All non-Hydrogen atoms were refined with anisotropic atomic displacement parameters. H atoms were finally included in their calculated positions and treated as riding on their parent atom with constrained thermal parameters. A final refinement on F2 with 242 unique intensities and 19 parameters converged at ωRF2 = 0.0407 (RF = 0.0190) for 224 observed reflections with I > 2σ(I).
[1] G. M. Sheldrick, Acta Cryst. A71 2015 3-8
[1] Sheldrick G.M., Acta Cryst. C71 2015 3-8
Structural data
Crystal data
Empirical formula Ge2Ni0.34U
Extended formula 0.25(Ge8Ni1.35U4)
Formula weight 403.02 g/mol
Temperature 295 K
Radiation type Mo-Kα
Wavelength 0.71073 Å
Crystal system, space group orthorhombic, C m c m (I.T.#63)
Unit cell dimensions a = 4.1000(2) Å
b = 15.8711(9) Å
c = 4.0195(2) Å
α = 90 °
β = 90 °
γ = 90 °
Volume 261.55(2) Å3
Z, Calculated density 4, 10.235 g.cm-3
Absorption coefficient 86.563 mm-1
Unique reflections 242
Refined parameters 19
Final R indices [I>2σ) R1c = 0.0190, wR2d = 0.0407
Final R indices [all data] R1c = 0.0227, wR2d = 0.0418
Δρmax, Δρmin 3.308, -1.625 e-.Å-3
aRint = ∑ |Fo2 - < Fo2>| / ∑[Fo2]
bS = {∑ [w(Fo2 - Fc2)2] / (n - p)}1/2
cR1 = ∑ | |Fo| - |Fc| | / ∑ |Fo|
dwR2 = {∑ [w(Fo2 - Fc2)2] / ∑ [w(Fo2)2]}1/2
w = 1 / [σ(Fo2) + aP2 + bP] where P = [2Fc2 + MAX(Fo2, 0)] /3
Fractional atomic coordinates, site occupancy (%) and equivalent isotropic displacement parameters (Å2).
U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.
Atom x y z occ. U(eq) adp U001 0.0000 0.39618(2) 0.2500 1 0.00790(17) Uani Ge02 0.0000 0.05245(9) 0.2500 1 0.0148(3) Uani Ge03 0.0000 0.74976(9) 0.2500 1 0.0218(3) Uani Ni04 0.0000 0.1900(2) 0.2500 0.337(6) 0.0143(13) Uani
Anisotropic displacement parameters (Å2)
The anisotropic displacement factor exponent takes the form: -2π2 [ h2 a*2 U11 + ... + 2 h k a* b* U12 ].
Atom U11 U22 U33 U23 U13 U12 U001 0.0068(2) 0.0104(2) 0.0065(2) 0.000 0.000 0.000 Ge02 0.0070(5) 0.0303(6) 0.0070(5) 0.000 0.000 0.000 Ge03 0.0227(7) 0.0176(7) 0.0249(6) 0.000 0.000 0.000 Ni04 0.017(2) 0.010(2) 0.015(2) 0.000 0.000 0.000
Bond lengths [Å]
U001 - Ge02_#1 = 2.9843(4) U001 - Ge02_#2 = 2.9843(4) U001 - Ge02_#3 = 2.9843(4) U001 - Ge02_#4 = 2.9843(4) U001 - Ge03_#5 = 3.0667(12) U001 - Ge03_#6 = 3.0988(10) U001 - Ge03_#7 = 3.0988(10) U001 - Ge03_#8 = 3.0667(12) U001 - Ni04_#1 = 3.1802(17) U001 - Ni04_#4 = 3.1802(17) U001 - Ni04_#2 = 3.1802(17) U001 - Ni04_#3 = 3.1802(17) Ge02 - U001_#1 = 2.9843(4) Ge02 - U001_#7 = 3.2177(11) Ge02 - U001_#2 = 2.9843(4) Ge02 - U001_#3 = 2.9843(4) Ge02 - U001_#4 = 2.9843(4) Ge02 - U001_#6 = 3.2177(11) Ge02 - Ge02_#9 = 2.6098(19) Ge02 - Ge02_#10 = 2.6098(19) Ge02 - Ni04 = 2.184(4) Ge03 - U001_#11 = 3.0988(10) Ge03 - U001_#12 = 3.0988(10) Ge03 - U001_#8 = 3.0666(12) Ge03 - U001_#5 = 3.0666(12) Ge03 - Ge03_#13 = 2.87083(11) Ge03 - Ge03_#14 = 2.87083(10) Ge03 - Ge03_#15 = 2.87083(10) Ge03 - Ge03_#16 = 2.87083(11) Ge03 - Ni04_#8 = 2.2254(18) Ge03 - Ni04_#11 = 2.2586(18) Ge03 - Ni04_#5 = 2.2254(18) Ge03 - Ni04_#12 = 2.2586(18) Ni04 - U001_#2 = 3.1802(17) Ni04 - U001_#1 = 3.1802(17) Ni04 - U001_#3 = 3.1802(17) Ni04 - U001_#4 = 3.1802(17) Ni04 - Ge03_#5 = 2.2254(18) Ni04 - Ge03_#8 = 2.2254(18) Ni04 - Ge03_#6 = 2.2586(18) Ni04 - Ge03_#7 = 2.2586(18)
Symmetry transformations used to generate equivalent atoms:
#1 -x+1/2, -y+1/2, -z T = [ 0, 0, 1]
#2 -x+1/2, -y+1/2, -z T = [-1, 0, 1]
#3 -x+1/2, -y+1/2, -z T = [-1, 0, 0]
#4 -x+1/2, -y+1/2, -z T = [ 0, 0, 0]
#5 -x, -y, -z T = [ 0, 1, 0]
#6 x+1/2, y+1/2, z T = [ 0, -1, 0]
#7 x+1/2, y+1/2, z T = [-1, -1, 0]
#8 -x, -y, -z T = [ 0, 1, 1]
#9 -x, -y, -z T = [ 0, 0, 0]
#10 -x, -y, -z T = [ 0, 0, 1]
#11 x+1/2, y+1/2, z T = [ 0, 0, 0]
#12 x+1/2, y+1/2, z T = [-1, 0, 0]
#13 -x+1/2, -y+1/2, -z T = [ 0, 1, 1]
#14 -x+1/2, -y+1/2, -z T = [ 0, 1, 0]
#15 -x+1/2, -y+1/2, -z T = [-1, 1, 0]
#16 -x+1/2, -y+1/2, -z T = [-1, 1, 1]
Angles [°]
Ge02_#1 - U001 - Ge02_#2 = 148.29(6) Ge02_#2 - U001 - Ge02_#3 = 86.774(16) Ge02_#1 - U001 - Ge02_#3 = 84.665(15) Ge02_#1 - U001 - Ge02_#4 = 86.774(16) Ge02_#2 - U001 - Ge02_#4 = 84.665(15) Ge02_#4 - U001 - Ge02_#3 = 148.29(6) Ge02_#4 - U001 - Ge03_#5 = 76.41(3) Ge02_#3 - U001 - Ge03_#6 = 75.55(2) Ge02_#2 - U001 - Ge03_#6 = 131.25(3) Ge02_#1 - U001 - Ge03_#7 = 131.25(3) Ge02_#2 - U001 - Ge03_#5 = 130.37(2) Ge02_#4 - U001 - Ge03_#7 = 75.55(2) Ge02_#3 - U001 - Ge03_#5 = 130.37(2) Ge02_#1 - U001 - Ge03_#8 = 130.37(2) Ge02_#2 - U001 - Ge03_#7 = 75.55(2) Ge02_#2 - U001 - Ge03_#8 = 76.41(3) Ge02_#3 - U001 - Ge03_#7 = 131.25(3) Ge02_#4 - U001 - Ge03_#8 = 130.37(2) Ge02_#4 - U001 - Ge03_#6 = 131.25(3) Ge02_#3 - U001 - Ge03_#8 = 76.41(3) Ge02_#1 - U001 - Ge03_#5 = 76.41(3) Ge02_#1 - U001 - Ge03_#6 = 75.55(2) Ge02_#1 - U001 - Ni04_#2 = 170.37(7) Ge02_#2 - U001 - Ni04_#4 = 95.76(2) Ge02_#2 - U001 - Ni04_#3 = 97.744(19) Ge02_#4 - U001 - Ni04_#2 = 95.76(2) Ge02_#3 - U001 - Ni04_#4 = 170.37(7) Ge02_#3 - U001 - Ni04_#2 = 97.744(19) Ge02_#3 - U001 - Ni04_#3 = 41.34(7) Ge02_#1 - U001 - Ni04_#1 = 41.34(7) Ge02_#4 - U001 - Ni04_#4 = 41.34(7) Ge02_#2 - U001 - Ni04_#1 = 170.37(7) Ge02_#1 - U001 - Ni04_#3 = 95.76(2) Ge02_#4 - U001 - Ni04_#1 = 97.744(19) Ge02_#4 - U001 - Ni04_#3 = 170.37(7) Ge02_#3 - U001 - Ni04_#1 = 95.76(2) Ge02_#1 - U001 - Ni04_#4 = 97.744(19) Ge02_#2 - U001 - Ni04_#2 = 41.34(7) Ge03_#8 - U001 - Ge03_#7 = 55.499(6) Ge03_#7 - U001 - Ge03_#6 = 82.84(3) Ge03_#5 - U001 - Ge03_#6 = 55.499(6) Ge03_#5 - U001 - Ge03_#7 = 55.499(6) Ge03_#8 - U001 - Ge03_#6 = 55.499(6) Ge03_#8 - U001 - Ge03_#5 = 81.89(4) Ge03_#8 - U001 - Ni04_#1 = 95.12(6) Ge03_#6 - U001 - Ni04_#2 = 95.96(6) Ge03_#6 - U001 - Ni04_#4 = 95.96(6) Ge03_#5 - U001 - Ni04_#1 = 42.34(5) Ge03_#7 - U001 - Ni04_#4 = 41.49(5) Ge03_#7 - U001 - Ni04_#1 = 95.96(6) Ge03_#7 - U001 - Ni04_#2 = 41.49(5) Ge03_#5 - U001 - Ni04_#3 = 95.12(6) Ge03_#6 - U001 - Ni04_#3 = 41.49(5) Ge03_#6 - U001 - Ni04_#1 = 41.49(5) Ge03_#8 - U001 - Ni04_#3 = 42.34(5) Ge03_#5 - U001 - Ni04_#2 = 95.12(6) Ge03_#7 - U001 - Ni04_#3 = 95.96(6) Ge03_#8 - U001 - Ni04_#4 = 95.12(6) Ge03_#5 - U001 - Ni04_#4 = 42.34(5) Ge03_#8 - U001 - Ni04_#2 = 42.34(5) Ni04_#4 - U001 - Ni04_#3 = 129.03(13) Ni04_#1 - U001 - Ni04_#4 = 80.27(5) Ni04_#1 - U001 - Ni04_#3 = 78.39(5) Ni04_#2 - U001 - Ni04_#1 = 129.03(13) Ni04_#2 - U001 - Ni04_#3 = 80.27(5) Ni04_#2 - U001 - Ni04_#4 = 78.39(5) U001_#1 - Ge02 - U001_#2 = 148.29(6) U001_#3 - Ge02 - U001_#7 = 130.41(3) U001_#3 - Ge02 - U001_#6 = 76.876(16) U001_#1 - Ge02 - U001_#3 = 84.665(15) U001_#1 - Ge02 - U001_#6 = 76.876(16) U001_#2 - Ge02 - U001_#3 = 86.773(16) U001_#2 - Ge02 - U001_#7 = 76.875(16) U001_#1 - Ge02 - U001_#4 = 86.773(16) U001_#4 - Ge02 - U001_#7 = 76.876(16) U001_#7 - Ge02 - U001_#6 = 79.15(3) U001_#2 - Ge02 - U001_#6 = 130.41(3) U001_#3 - Ge02 - U001_#4 = 148.29(6) U001_#4 - Ge02 - U001_#6 = 130.41(3) U001_#1 - Ge02 - U001_#7 = 130.41(3) U001_#2 - Ge02 - U001_#4 = 84.665(15) Ge02_#9 - Ge02 - U001_#7 = 60.55(4) Ge02_#10 - Ge02 - U001_#1 = 133.86(3) Ge02_#9 - Ge02 - U001_#4 = 69.860(13) Ge02_#9 - Ge02 - U001_#3 = 133.86(3) Ge02_#10 - Ge02 - U001_#7 = 60.55(4) Ge02_#9 - Ge02 - U001_#1 = 69.860(13) Ge02_#9 - Ge02 - U001_#2 = 133.86(3) Ge02_#10 - Ge02 - U001_#2 = 69.860(13) Ge02_#10 - Ge02 - U001_#3 = 69.860(13) Ge02_#10 - Ge02 - U001_#4 = 133.86(3) Ge02_#10 - Ge02 - U001_#6 = 60.55(4) Ge02_#9 - Ge02 - U001_#6 = 60.55(4) Ge02_#10 - Ge02 - Ge02_#9 = 100.72(10) Ni04 - Ge02 - U001_#6 = 140.424(17) Ni04 - Ge02 - U001_#2 = 74.15(3) Ni04 - Ge02 - U001_#4 = 74.15(3) Ni04 - Ge02 - U001_#3 = 74.15(3) Ni04 - Ge02 - U001_#1 = 74.15(3) Ni04 - Ge02 - U001_#7 = 140.424(17) Ni04 - Ge02 - Ge02_#9 = 129.64(5) Ni04 - Ge02 - Ge02_#10 = 129.64(5) U001_#8 - Ge03 - U001_#5 = 81.89(4) U001_#5 - Ge03 - U001_#11 = 124.501(6) U001_#8 - Ge03 - U001_#11 = 124.501(6) U001_#8 - Ge03 - U001_#12 = 124.501(6) U001_#5 - Ge03 - U001_#12 = 124.501(6) U001_#12 - Ge03 - U001_#11 = 82.83(3) Ge03_#13 - Ge03 - U001_#5 = 62.82(4) Ge03_#14 - Ge03 - U001_#11 = 118.06(6) Ge03_#15 - Ge03 - U001_#5 = 117.44(6) Ge03_#15 - Ge03 - U001_#8 = 62.82(4) Ge03_#16 - Ge03 - U001_#11 = 118.06(6) Ge03_#14 - Ge03 - U001_#12 = 61.68(4) Ge03_#13 - Ge03 - U001_#8 = 117.44(6) Ge03_#15 - Ge03 - U001_#12 = 118.06(6) Ge03_#14 - Ge03 - U001_#5 = 62.82(4) Ge03_#16 - Ge03 - U001_#12 = 61.68(4) Ge03_#13 - Ge03 - U001_#11 = 61.68(4) Ge03_#13 - Ge03 - U001_#12 = 118.06(6) Ge03_#14 - Ge03 - U001_#8 = 117.44(6) Ge03_#16 - Ge03 - U001_#8 = 62.82(4) Ge03_#16 - Ge03 - U001_#5 = 117.44(6) Ge03_#15 - Ge03 - U001_#11 = 61.68(4) Ge03_#14 - Ge03 - Ge03_#13 = 91.136(4) Ge03_#15 - Ge03 - Ge03_#16 = 91.136(4) Ge03_#14 - Ge03 - Ge03_#16 = 88.864(4) Ge03_#15 - Ge03 - Ge03_#13 = 88.864(4) Ge03_#16 - Ge03 - Ge03_#13 = 179.70(12) Ge03_#14 - Ge03 - Ge03_#15 = 179.70(12) Ni04_#12 - Ge03 - U001_#8 = 71.52(7) Ni04_#12 - Ge03 - U001_#12 = 73.40(9) Ni04_#11 - Ge03 - U001_#8 = 71.52(7) Ni04_#5 - Ge03 - U001_#5 = 74.48(9) Ni04_#8 - Ge03 - U001_#11 = 71.22(7) Ni04_#8 - Ge03 - U001_#5 = 156.38(10) Ni04_#8 - Ge03 - U001_#8 = 74.48(9) Ni04_#12 - Ge03 - U001_#11 = 156.23(11) Ni04_#5 - Ge03 - U001_#11 = 71.22(7) Ni04_#5 - Ge03 - U001_#8 = 156.38(10) Ni04_#11 - Ge03 - U001_#11 = 73.40(9) Ni04_#5 - Ge03 - U001_#12 = 71.22(7) Ni04_#8 - Ge03 - U001_#12 = 71.22(7) Ni04_#11 - Ge03 - U001_#5 = 71.52(7) Ni04_#12 - Ge03 - U001_#5 = 71.52(7) Ni04_#11 - Ge03 - U001_#12 = 156.23(11) Ni04_#5 - Ge03 - Ge03_#15 = 129.13(6) Ni04_#5 - Ge03 - Ge03_#14 = 50.70(4) Ni04_#12 - Ge03 - Ge03_#16 = 49.68(4) Ni04_#5 - Ge03 - Ge03_#13 = 50.70(4) Ni04_#8 - Ge03 - Ge03_#16 = 50.70(4) Ni04_#11 - Ge03 - Ge03_#15 = 49.68(4) Ni04_#12 - Ge03 - Ge03_#14 = 49.68(4) Ni04_#12 - Ge03 - Ge03_#15 = 130.48(6) Ni04_#5 - Ge03 - Ge03_#16 = 129.13(6) Ni04_#8 - Ge03 - Ge03_#14 = 129.13(6) Ni04_#11 - Ge03 - Ge03_#16 = 130.48(6) Ni04_#12 - Ge03 - Ge03_#13 = 130.48(6) Ni04_#11 - Ge03 - Ge03_#14 = 130.48(6) Ni04_#8 - Ge03 - Ge03_#13 = 129.13(6) Ni04_#11 - Ge03 - Ge03_#13 = 49.68(4) Ni04_#8 - Ge03 - Ge03_#15 = 50.70(4) Ni04_#8 - Ge03 - Ni04_#11 = 100.38(7) Ni04_#5 - Ge03 - Ni04_#11 = 100.38(7) Ni04_#11 - Ge03 - Ni04_#12 = 130.4(2) Ni04_#5 - Ge03 - Ni04_#12 = 100.38(7) Ni04_#8 - Ge03 - Ni04_#12 = 100.38(7) Ni04_#5 - Ge03 - Ni04_#8 = 129.14(19) U001_#2 - Ni04 - U001_#3 = 80.27(5) U001_#2 - Ni04 - U001_#4 = 78.39(5) U001_#2 - Ni04 - U001_#1 = 129.03(13) U001_#4 - Ni04 - U001_#3 = 129.03(13) U001_#1 - Ni04 - U001_#4 = 80.27(5) U001_#1 - Ni04 - U001 = 115.48(6) U001_#1 - Ni04 - U001_#3 = 78.39(5) U001_#4 - Ni04 - U001 = 115.48(6) U001_#3 - Ni04 - U001 = 115.48(6) U001_#2 - Ni04 - U001 = 115.48(6) Ge02 - Ni04 - U001_#4 = 64.52(6) Ge02 - Ni04 - U001 = 180.0 Ge02 - Ni04 - U001_#3 = 64.52(6) Ge02 - Ni04 - U001_#1 = 64.52(6) Ge02 - Ni04 - U001_#2 = 64.52(6) Ge02 - Ni04 - Ge03_#5 = 115.43(10) Ge02 - Ni04 - Ge03_#6 = 114.82(10) Ge02 - Ni04 - Ge03_#8 = 115.43(10) Ge02 - Ni04 - Ge03_#7 = 114.82(10) Ge03_#7 - Ni04 - U001_#1 = 139.967(10) Ge03_#7 - Ni04 - U001 = 65.18(10) Ge03_#7 - Ni04 - U001_#2 = 66.14(3) Ge03_#5 - Ni04 - U001_#4 = 67.30(3) Ge03_#8 - Ni04 - U001_#2 = 67.30(3) Ge03_#8 - Ni04 - U001_#4 = 139.067(8) Ge03_#8 - Ni04 - U001 = 64.57(10) Ge03_#6 - Ni04 - U001_#4 = 139.967(10) Ge03_#8 - Ni04 - U001_#1 = 139.067(8) Ge03_#7 - Ni04 - U001_#4 = 66.14(3) Ge03_#6 - Ni04 - U001_#2 = 139.967(10) Ge03_#5 - Ni04 - U001_#2 = 139.067(8) Ge03_#5 - Ni04 - U001 = 64.57(10) Ge03_#5 - Ni04 - U001_#3 = 139.067(8) Ge03_#6 - Ni04 - U001 = 65.18(10) Ge03_#8 - Ni04 - U001_#3 = 67.30(3) Ge03_#5 - Ni04 - U001_#1 = 67.30(3) Ge03_#6 - Ni04 - U001_#1 = 66.14(3) Ge03_#7 - Ni04 - U001_#3 = 139.967(10) Ge03_#6 - Ni04 - U001_#3 = 66.14(3) Ge03_#6 - Ni04 - Ge03_#7 = 130.4(2) Ge03_#8 - Ni04 - Ge03_#7 = 79.62(7) Ge03_#5 - Ni04 - Ge03_#6 = 79.62(7) Ge03_#8 - Ni04 - Ge03_#6 = 79.62(7) Ge03_#5 - Ni04 - Ge03_#8 = 129.14(19) Ge03_#5 - Ni04 - Ge03_#7 = 79.62(7)
Symmetry transformations used to generate equivalent atoms:
#1 -x+1/2, -y+1/2, -z T = [ 0, 0, 1]
#2 -x+1/2, -y+1/2, -z T = [-1, 0, 0]
#3 -x+1/2, -y+1/2, -z T = [ 0, 0, 0]
#4 -x+1/2, -y+1/2, -z T = [-1, 0, 1]
#5 -x, -y, -z T = [ 0, 1, 1]
#6 x+1/2, y+1/2, z T = [ 0, -1, 0]
#7 x+1/2, y+1/2, z T = [-1, -1, 0]
#8 -x, -y, -z T = [ 0, 1, 0]
#9 -x, -y, -z T = [ 0, 0, 1]
#10 -x, -y, -z T = [ 0, 0, 0]
#11 x+1/2, y+1/2, z T = [-1, 0, 0]
#12 x+1/2, y+1/2, z T = [ 0, 0, 0]
#13 -x+1/2, -y+1/2, -z T = [-1, 1, 1]
#14 -x+1/2, -y+1/2, -z T = [ 0, 1, 1]
#15 -x+1/2, -y+1/2, -z T = [-1, 1, 0]
#16 -x+1/2, -y+1/2, -z T = [ 0, 1, 0]
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