research papers
The crystal structure of Zr2NiD4.5 has been determined by a combination of synchrotron radiation powder X-ray diffraction, electron diffraction and powder neutron diffraction data. Deuterium ordering results in a triclinic supercell given by asuper = 6.81560 (7), bsuper = 8.85137 (9), csuper = 8.88007 (10) Å, αsuper = 79.8337 (8), βsuper = 90.0987 (9), γsuper = 90.3634 (9)°, which relates to the non-super unit cell as asuper = −a, bsuper = −b − c, csuper = −b + c. The centrosymmetric and fully ordered deuterium sublattice was determined by simulated annealing and Rietveld refinement. Deuterium was found to occupy three types of tetrahedral sites: two that are coordinated by four Zr atoms and one that is coordinated by three Zr atoms and one Ni atom. All D—D distances are longer than 2 Å. The feasibility of the crystal structure was supported by density functional theory calculations.
Keywords: metal deuterides; powder neutron diffraction; electron diffraction; powder synchrotron diffraction; deuterium site preferences.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S010876810603028X/lm5003sup1.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876810603028X/lm5003sup2.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S010876810603028X/lm5003sup3.rtv |
Computing details top
(B34_P-1_HRPD_ONLY_phase_1) top
Crystal data top
D9Ni2Zr4 | β = 90.0987 (9)° |
Mr = 500.41 | γ = 90.3634 (9)° |
Triclinic, P1 | V = 527.29 (1) Å3 |
Hall symbol: -P 1 | Z = 4 |
a = 6.81560 (7) Å | ? radiation |
b = 8.85137 (9) Å | T = 298 K |
c = 8.88007 (10) Å | ?; ?, ?; ? × ?; ? mm |
α = 79.8337 (8)° |
Refinement top
Least-squares matrix: full | ? data points |
Rp = 0.040 | Profile function: TOF Profile function number 2 with 15 terms Profile coefficients for W.I.F. David function; a convolution of the Ikeda-Carpenter and Pseudo-Voight functions W.I.F. David, J. Appl. Cryst., 19,63-64,(1986) W.I.F. David - unpublished (1986). #1 (alp-0) = 0.0000 #5 (sig-0) = 0.00 #8 (gam-0) = 0.00 #2 (alp-1) = 1.8080 #6 (sig-1) = 516.69 #9 (gam-1) = 69.79 #3 (beta ) = 30.58 #7 (sig-2) = 0.00 #10(gam-2) = 0.00 #4(switch) = 77.14 #11(ptec ) = 0.00 #12(stec ) = 0.00 #13(difc ) = 0.00 #14(difa ) = 0.00 #15(zero ) = 0.00 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.045 | 109 parameters |
Rexp = 0.035 | 71 restraints |
R(F2) = 0.04587 | (Δ/σ)max = 0.03 |
χ2 = 4.000 | Background function: GSAS Background function number 1 with 12 terms. Shifted Chebyshev function of 1st kind 1: 0.536090 2: 9.643680E-02 3: 7.823360E-02 4: 6.959260E-02 5: 5.735480E-02 6: 6.019780E-02 7: 3.477360E-02 8: 2.645520E-02 9: 1.302490E-0210: 2.223830E-0211: 1.431470E-0212: 3.864190E-03 |
Crystal data top
D9Ni2Zr4 | β = 90.0987 (9)° |
Mr = 500.41 | γ = 90.3634 (9)° |
Triclinic, P1 | V = 527.29 (1) Å3 |
a = 6.81560 (7) Å | Z = 4 |
b = 8.85137 (9) Å | ? radiation |
c = 8.88007 (10) Å | T = 298 K |
α = 79.8337 (8)° | ?; ?, ?; ? × ?; ? mm |
Refinement top
Rp = 0.040 | χ2 = 4.000 |
Rwp = 0.045 | ? data points |
Rexp = 0.035 | 109 parameters |
R(F2) = 0.04587 | 71 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Zr1 | 0.5672 (15) | 0.9167 (11) | 0.1705 (10) | 0.0034 (3)* | |
Zr2 | 0.9093 (17) | 0.5778 (11) | 0.8328 (12) | 0.0034 (3)* | |
Zr3 | 0.0941 (17) | 0.8348 (11) | 0.0841 (12) | 0.0034 (3)* | |
Zr4 | 0.4129 (17) | 0.6616 (12) | 0.9199 (12) | 0.0034 (3)* | |
Zr5 | 0.5994 (16) | 0.8336 (11) | 0.5808 (12) | 0.0034 (3)* | |
Zr6 | 0.0840 (17) | 0.3393 (12) | 0.5841 (12) | 0.0034 (3)* | |
Zr7 | 0.5877 (16) | 0.4270 (11) | 0.6662 (12) | 0.0034 (3)* | |
Zr8 | 0.0797 (15) | 0.9208 (11) | 0.6805 (11) | 0.0034 (3)* | |
Ni1 | 0.7494 (16) | 0.1451 (13) | 0.6011 (15) | 0.0050 (3)* | |
Ni2 | 0.7496 (16) | 0.3764 (12) | 0.3794 (13) | 0.0050 (3)* | |
Ni3 | 0.7487 (17) | 0.8522 (13) | 0.8978 (14) | 0.0050 (3)* | |
Ni4 | 0.7511 (17) | 0.6289 (12) | 0.1266 (12) | 0.0050 (3)* | |
D1 | 0.951 (2) | 0.1401 (14) | 0.6931 (16) | 0.0126 (3)* | |
D2 | 0.8782 (19) | 0.5062 (15) | 0.6242 (14) | 0.0126 (3)* | |
D3 | 0.458 (2) | 0.1443 (14) | 0.1996 (16) | 0.0126 (3)* | |
D4 | 0.541 (2) | 0.3621 (14) | 0.3035 (16) | 0.0126 (3)* | |
D5 | 0.2406 (18) | 0.1256 (12) | 0.6359 (13) | 0.0126 (3)* | |
D6 | 0.8857 (15) | 0.7631 (9) | 0.6421 (11) | 0.0126 (3)* | |
D7 | 0.967 (2) | 0.6390 (14) | 0.1944 (16) | 0.0126 (3)* | |
D8 | 0.1624 (18) | 0.0086 (13) | 0.4585 (14) | 0.0126 (3)* | |
D9 | 0.2470 (19) | 0.8803 (13) | 0.8755 (13) | 0.0126 (3)* | |
D10 | 0.3669 (14) | 0.7320 (9) | 0.1269 (10) | 0.0126 (3)* | |
D11 | 0.0500 (17) | 0.0567 (13) | 0.1027 (14) | 0.0126 (3)* | |
D12 | 0.1297 (19) | 0.6192 (14) | 0.9976 (15) | 0.0126 (3)* | |
D13 | 0.621 (2) | 0.6244 (14) | 0.4968 (15) | 0.0126 (3)* | |
D14 | 0.3307 (19) | 1.0025 (12) | 0.0494 (14) | 0.0126 (3)* | |
D15 | 0.379 (2) | 0.4993 (15) | 0.1229 (14) | 0.0126 (3)* | |
D16 | 0.8389 (19) | 0.2982 (16) | 0.2391 (17) | 0.0126 (3)* | |
D17 | 0.658 (2) | 0.7018 (16) | 0.2639 (16) | 0.0126 (3)* | |
D18 | 0.5296 (17) | 0.0571 (13) | 0.6159 (14) | 0.0126 (3)* |
Geometric parameters (Å, º) top
Zr1—Zr1i | 3.259 (19) | Ni2—Zr7iv | 2.877 (15) |
Zr1—Zr3 | 3.416 (16) | Ni2—Zr8iv | 3.015 (13) |
Zr1—Zr4ii | 3.591 (12) | Ni2—Ni1 | 2.578 (19) |
Zr1—Zr5 | 3.594 (15) | Ni2—Ni4 | 2.875 (4) |
Zr1—Zr5iii | 3.580 (12) | Ni2—D4 | 1.584 (15) |
Zr1—Zr7iv | 3.298 (12) | Ni2—D16 | 1.647 (14) |
Zr1—Zr8iii | 3.198 (6) | Ni3—Zr1x | 2.869 (15) |
Zr1—Ni1iv | 2.945 (15) | Ni3—Zr1iii | 2.967 (15) |
Zr1—Ni3ii | 2.869 (15) | Ni3—Zr2 | 2.821 (14) |
Zr1—Ni3iii | 2.967 (15) | Ni3—Zr3xxi | 2.864 (18) |
Zr1—Ni4 | 2.933 (14) | Ni3—Zr3iii | 2.995 (14) |
Zr1—D3v | 2.209 (14) | Ni3—Zr4 | 2.821 (16) |
Zr1—D5iv | 2.141 (14) | Ni3—Zr5 | 3.023 (15) |
Zr1—D9iii | 2.171 (14) | Ni3—Zr8viii | 2.961 (15) |
Zr1—D10 | 2.209 (12) | Ni3—Ni4x | 2.572 (19) |
Zr1—D14 | 2.014 (14) | Ni3—D3iv | 1.652 (15) |
Zr1—D14i | 2.077 (14) | Ni3—D11iv | 1.587 (13) |
Zr1—D17 | 2.036 (15) | Ni3—D14iii | 1.546 (12) |
Zr1—D18iv | 2.061 (14) | Ni4—Zr1 | 2.933 (14) |
Zr2—Zr2vi | 3.29 (2) | Ni4—Zr2ii | 2.933 (14) |
Zr2—Zr3iv | 3.596 (14) | Ni4—Zr2ix | 2.941 (15) |
Zr2—Zr4 | 3.583 (15) | Ni4—Zr3viii | 2.938 (15) |
Zr2—Zr4vii | 3.529 (15) | Ni4—Zr4ii | 2.928 (16) |
Zr2—Zr5 | 3.585 (16) | Ni4—Zr4iv | 2.893 (14) |
Zr2—Zr6viii | 3.527 (13) | Ni4—Zr6iv | 2.861 (14) |
Zr2—Zr7 | 3.071 (6) | Ni4—Zr7iv | 2.940 (16) |
Zr2—Zr8viii | 3.302 (12) | Ni4—Ni2 | 2.875 (4) |
Zr2—Ni2ix | 2.975 (16) | Ni4—Ni3ii | 2.572 (19) |
Zr2—Ni3 | 2.821 (14) | Ni4—D7 | 1.597 (15) |
Zr2—Ni4x | 2.933 (14) | Ni4—D17 | 1.610 (14) |
Zr2—Ni4ix | 2.941 (15) | D1—Zr3iv | 2.053 (15) |
Zr2—D2 | 2.071 (14) | D1—Zr6viii | 2.062 (14) |
Zr2—D6 | 2.146 (13) | D1—Zr8xix | 2.156 (14) |
Zr2—D7ix | 2.153 (14) | D1—Ni1 | 1.593 (14) |
Zr2—D12viii | 2.169 (15) | D1—D5viii | 2.050 (18) |
Zr2—D12vii | 2.109 (16) | D1—D8xx | 2.179 (18) |
Zr2—D15iv | 2.090 (16) | D1—D11xx | 2.282 (19) |
Zr2—D16ix | 2.071 (15) | D2—Zr2 | 2.071 (14) |
Zr3—Zr1 | 3.416 (16) | D2—Zr6viii | 2.119 (14) |
Zr3—Zr2iv | 3.596 (14) | D2—Zr6iv | 2.112 (15) |
Zr3—Zr3xi | 3.31 (2) | D2—Zr7 | 2.108 (15) |
Zr3—Zr4ii | 3.169 (14) | D2—D6 | 2.307 (15) |
Zr3—Zr6xii | 3.304 (14) | D2—D7ix | 2.15 (2) |
Zr3—Zr8ii | 3.531 (15) | D2—D13 | 2.25 (2) |
Zr3—Zr8xiii | 3.477 (13) | D3—Zr1xviii | 2.209 (14) |
Zr3—Ni1iv | 3.024 (16) | D3—Zr4iv | 2.046 (14) |
Zr3—Ni3xiv | 2.864 (18) | D3—Zr5iv | 2.034 (15) |
Zr3—Ni3iii | 2.995 (14) | D3—Ni3iv | 1.652 (15) |
Zr3—Ni4xv | 2.938 (15) | D3—D4 | 2.345 (18) |
Zr3—D1iv | 2.053 (15) | D3—D9iv | 2.141 (18) |
Zr3—D7xv | 2.024 (14) | D3—D14xviii | 2.165 (18) |
Zr3—D9ii | 2.102 (14) | D3—D18xx | 2.200 (19) |
Zr3—D10 | 2.081 (14) | D4—Zr4iv | 2.056 (15) |
Zr3—D11v | 2.024 (14) | D4—Zr5iv | 2.081 (14) |
Zr3—D11xvi | 2.020 (15) | D4—Zr7iv | 2.128 (15) |
Zr3—D12ii | 2.195 (13) | D4—Ni2 | 1.584 (15) |
Zr3—D14 | 2.170 (14) | D4—D3 | 2.345 (18) |
Zr4—Zr1x | 3.591 (12) | D4—D13iv | 2.11 (2) |
Zr4—Zr2 | 3.583 (15) | D4—D15 | 2.15 (2) |
Zr4—Zr2vii | 3.529 (15) | D4—D16 | 2.212 (18) |
Zr4—Zr3x | 3.169 (14) | D5—Zr1iv | 2.141 (14) |
Zr4—Zr4vii | 3.20 (2) | D5—Zr5iv | 2.186 (14) |
Zr4—Zr5 | 3.372 (14) | D5—Zr6 | 2.155 (14) |
Zr4—Zr7 | 3.535 (13) | D5—Zr8xviii | 2.090 (14) |
Zr4—Ni2iv | 2.950 (13) | D5—D1xv | 2.050 (18) |
Zr4—Ni3 | 2.821 (16) | D5—D8 | 2.099 (16) |
Zr4—Ni4x | 2.928 (16) | D5—D17iv | 2.016 (18) |
Zr4—Ni4iv | 2.893 (14) | D5—D18 | 2.082 (15) |
Zr4—D3iv | 2.046 (14) | D6—Zr2 | 2.146 (13) |
Zr4—D4iv | 2.056 (15) | D6—Zr5 | 2.094 (15) |
Zr4—D9 | 2.222 (14) | D6—Zr6iv | 2.354 (13) |
Zr4—D10x | 2.068 (13) | D6—Zr8viii | 1.989 (11) |
Zr4—D12 | 2.061 (15) | D6—D2 | 2.307 (15) |
Zr4—D15x | 2.110 (15) | D6—D8iv | 2.088 (14) |
Zr4—D15iv | 2.099 (14) | D6—D16ix | 2.176 (17) |
Zr4—D16iv | 2.210 (15) | D7—Zr2ix | 2.153 (14) |
Zr5—Zr1 | 3.594 (15) | D7—Zr3viii | 2.024 (14) |
Zr5—Zr1iii | 3.580 (12) | D7—Zr6iv | 2.040 (15) |
Zr5—Zr2 | 3.585 (16) | D7—Ni4 | 1.597 (15) |
Zr5—Zr4 | 3.372 (14) | D7—D2ix | 2.15 (2) |
Zr5—Zr5iii | 3.34 (2) | D7—D12xxii | 2.11 (2) |
Zr5—Zr6iv | 3.160 (14) | D7—D17 | 2.294 (19) |
Zr5—Zr7 | 3.545 (14) | D8—Zr5iv | 2.123 (14) |
Zr5—Zr8viii | 3.506 (14) | D8—Zr8xviii | 2.066 (14) |
Zr5—Ni1v | 2.969 (13) | D8—Zr8xii | 2.091 (14) |
Zr5—Ni1iv | 2.860 (17) | D8—Ni1xx | 1.660 (13) |
Zr5—Ni2iv | 2.992 (15) | D8—D1xx | 2.179 (18) |
Zr5—Ni3 | 3.023 (15) | D8—D5 | 2.099 (16) |
Zr5—D3iv | 2.034 (15) | D8—D6iv | 2.088 (14) |
Zr5—D4iv | 2.081 (14) | D8—D8xxiii | 2.33 (2) |
Zr5—D5iv | 2.186 (14) | D8—D18xx | 2.310 (16) |
Zr5—D6 | 2.094 (15) | D9—Zr1iii | 2.171 (14) |
Zr5—D8iv | 2.123 (14) | D9—Zr3x | 2.102 (14) |
Zr5—D13 | 2.121 (13) | D9—Zr4 | 2.222 (14) |
Zr5—D18v | 2.114 (14) | D9—Zr8 | 2.050 (14) |
Zr5—D18iv | 2.042 (15) | D9—D3iv | 2.141 (18) |
Zr6—Zr2xv | 3.527 (13) | D9—D11xii | 2.121 (16) |
Zr6—Zr3xii | 3.304 (14) | D9—D14x | 2.111 (18) |
Zr6—Zr5iv | 3.160 (14) | D9—D16iv | 2.104 (19) |
Zr6—Zr6xii | 3.19 (2) | D10—Zr1 | 2.209 (12) |
Zr6—Zr7xv | 3.580 (15) | D10—Zr3 | 2.081 (14) |
Zr6—Zr7iv | 3.544 (16) | D10—Zr4ii | 2.068 (13) |
Zr6—Ni1xv | 2.836 (15) | D10—Zr7iv | 2.131 (13) |
Zr6—Ni2xv | 2.896 (15) | D10—D12ii | 2.304 (13) |
Zr6—Ni2iv | 2.824 (14) | D10—D14 | 2.386 (13) |
Zr6—Ni4iv | 2.861 (14) | D10—D15 | 2.068 (16) |
Zr6—D1xv | 2.062 (14) | D10—D17 | 2.318 (17) |
Zr6—D2xv | 2.119 (14) | D11—Zr3xviii | 2.024 (14) |
Zr6—D2iv | 2.112 (15) | D11—Zr3xvi | 2.020 (15) |
Zr6—D5 | 2.155 (14) | D11—Zr8xii | 2.161 (15) |
Zr6—D6iv | 2.354 (13) | D11—Ni3iv | 1.587 (13) |
Zr6—D7iv | 2.040 (15) | D11—D1xx | 2.282 (19) |
Zr6—D13iv | 2.140 (15) | D11—D9xii | 2.121 (16) |
Zr6—D17iv | 2.207 (15) | D11—D11xxiv | 2.33 (2) |
Zr7—Zr1iv | 3.298 (12) | D11—D14xviii | 2.051 (16) |
Zr7—Zr2 | 3.071 (6) | D12—Zr2xv | 2.169 (15) |
Zr7—Zr4 | 3.535 (13) | D12—Zr2vii | 2.109 (16) |
Zr7—Zr5 | 3.545 (14) | D12—Zr3x | 2.195 (13) |
Zr7—Zr6viii | 3.580 (15) | D12—Zr4 | 2.061 (15) |
Zr7—Zr6iv | 3.544 (16) | D12—D7xxv | 2.11 (2) |
Zr7—Zr7iv | 3.24 (2) | D12—D10x | 2.304 (13) |
Zr7—Ni1 | 2.885 (14) | D12—D15x | 2.20 (2) |
Zr7—Ni2 | 2.885 (14) | D12—D16iv | 2.11 (2) |
Zr7—Ni2iv | 2.877 (15) | D13—Zr5 | 2.121 (13) |
Zr7—Ni4iv | 2.940 (16) | D13—Zr6iv | 2.140 (15) |
Zr7—D2 | 2.108 (15) | D13—Zr7 | 2.106 (16) |
Zr7—D4iv | 2.128 (15) | D13—Zr7iv | 2.130 (14) |
Zr7—D10iv | 2.131 (13) | D13—D2 | 2.25 (2) |
Zr7—D13 | 2.106 (16) | D13—D4iv | 2.11 (2) |
Zr7—D13iv | 2.130 (14) | D13—D17 | 2.076 (19) |
Zr7—D15iv | 2.101 (14) | D14—Zr1 | 2.014 (14) |
Zr7—D17iv | 2.055 (15) | D14—Zr1i | 2.077 (14) |
Zr8—Zr1iii | 3.198 (6) | D14—Zr3 | 2.170 (14) |
Zr8—Zr2xv | 3.302 (12) | D14—Ni3iii | 1.546 (12) |
Zr8—Zr3x | 3.531 (15) | D14—D3v | 2.165 (18) |
Zr8—Zr3xiii | 3.477 (13) | D14—D9ii | 2.111 (18) |
Zr8—Zr5xv | 3.506 (14) | D14—D10 | 2.386 (13) |
Zr8—Zr8xiii | 3.442 (19) | D14—D11v | 2.051 (16) |
Zr8—Ni1xvii | 3.011 (15) | D15—Zr2iv | 2.090 (16) |
Zr8—Ni1iv | 2.913 (15) | D15—Zr4ii | 2.110 (15) |
Zr8—Ni2iv | 3.015 (13) | D15—Zr4iv | 2.099 (14) |
Zr8—Ni3xv | 2.961 (15) | D15—Zr7iv | 2.101 (14) |
Zr8—D1xvii | 2.156 (14) | D15—D4 | 2.15 (2) |
Zr8—D5v | 2.090 (14) | D15—D10 | 2.068 (16) |
Zr8—D6xv | 1.989 (11) | D15—D12ii | 2.20 (2) |
Zr8—D8v | 2.066 (14) | D16—Zr2ix | 2.071 (15) |
Zr8—D8xii | 2.091 (14) | D16—Zr4iv | 2.210 (15) |
Zr8—D9 | 2.050 (14) | D16—Zr8iv | 2.024 (15) |
Zr8—D11xii | 2.161 (15) | D16—Ni2 | 1.647 (14) |
Zr8—D16iv | 2.024 (15) | D16—D4 | 2.212 (18) |
Ni1—Zr1iv | 2.945 (15) | D16—D6ix | 2.176 (17) |
Ni1—Zr3iv | 3.024 (16) | D16—D9iv | 2.104 (19) |
Ni1—Zr5xviii | 2.969 (13) | D16—D12iv | 2.11 (2) |
Ni1—Zr5iv | 2.860 (17) | D17—Zr1 | 2.036 (15) |
Ni1—Zr6viii | 2.836 (15) | D17—Zr6iv | 2.207 (15) |
Ni1—Zr7 | 2.885 (14) | D17—Zr7iv | 2.055 (15) |
Ni1—Zr8xix | 3.011 (15) | D17—Ni4 | 1.610 (14) |
Ni1—Zr8iv | 2.913 (15) | D17—D5iv | 2.016 (18) |
Ni1—Ni2 | 2.578 (19) | D17—D7 | 2.294 (19) |
Ni1—D1 | 1.593 (14) | D17—D10 | 2.318 (17) |
Ni1—D8xx | 1.660 (13) | D17—D13 | 2.076 (19) |
Ni1—D18 | 1.679 (14) | D18—Zr1iv | 2.061 (14) |
Ni2—Zr2ix | 2.975 (16) | D18—Zr5xviii | 2.114 (14) |
Ni2—Zr4iv | 2.950 (13) | D18—Zr5iv | 2.042 (15) |
Ni2—Zr5iv | 2.992 (15) | D18—Ni1 | 1.679 (14) |
Ni2—Zr6viii | 2.896 (15) | D18—D3xx | 2.200 (19) |
Ni2—Zr6iv | 2.824 (14) | D18—D5 | 2.082 (15) |
Ni2—Zr7 | 2.885 (14) | D18—D8xx | 2.310 (16) |
Zr8iii—Zr1—D3v | 73.8 (4) | Ni2iv—Zr6—D1xv | 145.5 (6) |
Zr8iii—Zr1—D5iv | 40.3 (4) | Ni2iv—Zr6—D2xv | 65.3 (5) |
Zr8iii—Zr1—D9iii | 39.4 (4) | Ni2iv—Zr6—D2iv | 66.5 (5) |
Zr8iii—Zr1—D10 | 158.8 (4) | Ni2iv—Zr6—D5 | 123.0 (6) |
Zr8iii—Zr1—D14 | 131.8 (4) | Ni2iv—Zr6—D6iv | 123.1 (6) |
Zr8iii—Zr1—D14i | 91.9 (5) | Ni2iv—Zr6—D7iv | 73.8 (5) |
Zr8iii—Zr1—D17 | 93.2 (5) | Ni2iv—Zr6—D13iv | 65.3 (5) |
Zr8iii—Zr1—D18iv | 74.3 (4) | Ni2iv—Zr6—D17iv | 70.7 (5) |
D3v—Zr1—D5iv | 98.6 (6) | D1xv—Zr6—D2xv | 101.2 (7) |
D3v—Zr1—D9iii | 58.5 (5) | D1xv—Zr6—D2iv | 146.2 (7) |
D3v—Zr1—D10 | 122.0 (6) | D1xv—Zr6—D5 | 58.1 (6) |
D3v—Zr1—D14 | 61.5 (6) | D1xv—Zr6—D6iv | 90.8 (6) |
D3v—Zr1—D14i | 93.1 (6) | D1xv—Zr6—D7iv | 72.0 (6) |
D3v—Zr1—D17 | 149.8 (7) | D1xv—Zr6—D13iv | 129.2 (7) |
D3v—Zr1—D18iv | 61.9 (6) | D1xv—Zr6—D17iv | 91.4 (6) |
D5iv—Zr1—D9iii | 79.6 (5) | D2xv—Zr6—D2iv | 82.2 (7) |
D5iv—Zr1—D10 | 119.1 (6) | D2xv—Zr6—D5 | 155.4 (8) |
D5iv—Zr1—D14 | 156.3 (7) | D2xv—Zr6—D6iv | 126.1 (7) |
D5iv—Zr1—D14i | 122.2 (7) | D2xv—Zr6—D7iv | 62.3 (6) |
D5iv—Zr1—D17 | 57.7 (6) | D2xv—Zr6—D13iv | 127.9 (7) |
D5iv—Zr1—D18iv | 59.4 (5) | D2xv—Zr6—D17iv | 118.2 (7) |
D9iii—Zr1—D10 | 159.2 (6) | D2iv—Zr6—D5 | 122.4 (7) |
D9iii—Zr1—D14 | 98.2 (6) | D2iv—Zr6—D6iv | 61.9 (5) |
D9iii—Zr1—D14i | 59.6 (5) | D2iv—Zr6—D7iv | 135.1 (7) |
D9iii—Zr1—D17 | 125.4 (6) | D2iv—Zr6—D13iv | 63.8 (6) |
D9iii—Zr1—D18iv | 97.8 (5) | D2iv—Zr6—D17iv | 116.9 (8) |
D10—Zr1—D14 | 68.6 (5) | D5—Zr6—D6iv | 71.4 (5) |
D10—Zr1—D14i | 100.5 (6) | D5—Zr6—D7iv | 96.2 (7) |
D10—Zr1—D17 | 66.1 (5) | D5—Zr6—D13iv | 71.1 (6) |
D10—Zr1—D18iv | 99.8 (6) | D5—Zr6—D17iv | 55.0 (6) |
D14—Zr1—D14i | 74.4 (7) | D6iv—Zr6—D7iv | 162.5 (7) |
D14—Zr1—D17 | 134.7 (7) | D6iv—Zr6—D13iv | 71.7 (5) |
D14—Zr1—D18iv | 98.1 (7) | D6iv—Zr6—D17iv | 113.7 (6) |
D14i—Zr1—D17 | 114.9 (6) | D7iv—Zr6—D13iv | 116.9 (7) |
D14i—Zr1—D18iv | 153.7 (7) | D7iv—Zr6—D17iv | 65.3 (6) |
D17—Zr1—D18iv | 88.5 (6) | D13iv—Zr6—D17iv | 57.0 (6) |
Zr7—Zr2—Ni3 | 106.4 (3) | Zr2—Zr7—D2 | 42.2 (4) |
Zr7—Zr2—D2 | 43.2 (4) | Zr2—Zr7—D4iv | 76.8 (5) |
Zr7—Zr2—D6 | 84.3 (3) | Zr2—Zr7—D10iv | 75.9 (3) |
Zr7—Zr2—D7ix | 75.9 (5) | Zr2—Zr7—D13 | 83.9 (5) |
Zr7—Zr2—D12viii | 162.7 (5) | Zr2—Zr7—D13iv | 164.3 (5) |
Zr7—Zr2—D12vii | 83.2 (5) | Zr2—Zr7—D15iv | 42.8 (4) |
Zr7—Zr2—D15iv | 43.0 (4) | Zr2—Zr7—D17iv | 134.2 (5) |
Zr7—Zr2—D16ix | 133.6 (5) | D2—Zr7—D4iv | 98.2 (6) |
Ni3—Zr2—D2 | 123.7 (7) | D2—Zr7—D10iv | 99.3 (7) |
Ni3—Zr2—D6 | 64.2 (5) | D2—Zr7—D13 | 64.5 (6) |
Ni3—Zr2—D7ix | 174.7 (7) | D2—Zr7—D13iv | 127.4 (7) |
Ni3—Zr2—D12viii | 83.1 (5) | D2—Zr7—D15iv | 85.0 (5) |
Ni3—Zr2—D12vii | 116.0 (6) | D2—Zr7—D17iv | 164.7 (8) |
Ni3—Zr2—D15iv | 81.8 (6) | D4iv—Zr7—D10iv | 114.4 (6) |
Ni3—Zr2—D16ix | 87.7 (5) | D4iv—Zr7—D13 | 59.9 (6) |
D2—Zr2—D6 | 66.3 (6) | D4iv—Zr7—D13iv | 96.0 (7) |
D2—Zr2—D7ix | 61.3 (6) | D4iv—Zr7—D15iv | 60.9 (6) |
D2—Zr2—D12viii | 141.8 (7) | D4iv—Zr7—D17iv | 94.2 (7) |
D2—Zr2—D12vii | 106.4 (7) | D10iv—Zr7—D13 | 159.9 (7) |
D2—Zr2—D15iv | 86.2 (5) | D10iv—Zr7—D13iv | 119.8 (6) |
D2—Zr2—D16ix | 92.0 (6) | D10iv—Zr7—D15iv | 58.5 (5) |
D6—Zr2—D7ix | 121.0 (7) | D10iv—Zr7—D17iv | 67.2 (6) |
D6—Zr2—D12viii | 113.0 (5) | D13—Zr7—D13iv | 80.4 (6) |
D6—Zr2—D12vii | 167.0 (7) | D13—Zr7—D15iv | 106.1 (7) |
D6—Zr2—D15iv | 104.7 (7) | D13—Zr7—D17iv | 130.2 (8) |
D6—Zr2—D16ix | 62.1 (5) | D13iv—Zr7—D15iv | 144.4 (7) |
D7ix—Zr2—D12viii | 93.5 (7) | D13iv—Zr7—D17iv | 59.5 (6) |
D7ix—Zr2—D12vii | 59.2 (6) | D15iv—Zr7—D17iv | 93.4 (6) |
D7ix—Zr2—D15iv | 97.2 (7) | Zr1iii—Zr8—D1xvii | 79.2 (4) |
D7ix—Zr2—D16ix | 94.1 (7) | Zr1iii—Zr8—D5v | 41.5 (4) |
D12viii—Zr2—D12vii | 79.6 (6) | Zr1iii—Zr8—D6xv | 161.0 (4) |
D12viii—Zr2—D15iv | 127.5 (7) | Zr1iii—Zr8—D8v | 94.0 (5) |
D12viii—Zr2—D16ix | 59.7 (6) | Zr1iii—Zr8—D8xii | 136.6 (4) |
D12vii—Zr2—D15iv | 63.2 (6) | Zr1iii—Zr8—D9 | 42.2 (4) |
D12vii—Zr2—D16ix | 130.3 (8) | Zr1iii—Zr8—D11xii | 79.7 (4) |
D15iv—Zr2—D16ix | 166.0 (8) | Zr1iii—Zr8—D16iv | 96.7 (5) |
Zr4ii—Zr3—D1iv | 133.7 (7) | D1xvii—Zr8—D5v | 57.7 (5) |
Zr4ii—Zr3—D7xv | 94.1 (6) | D1xvii—Zr8—D6xv | 113.7 (7) |
Zr4ii—Zr3—D9ii | 44.4 (4) | D1xvii—Zr8—D8v | 88.4 (6) |
Zr4ii—Zr3—D10 | 40.0 (4) | D1xvii—Zr8—D8xii | 61.7 (6) |
Zr4ii—Zr3—D11v | 134.4 (6) | D1xvii—Zr8—D9 | 102.2 (6) |
Zr4ii—Zr3—D11xvi | 99.0 (5) | D1xvii—Zr8—D11xii | 63.8 (6) |
Zr4ii—Zr3—D12ii | 40.3 (4) | D1xvii—Zr8—D16iv | 155.8 (7) |
Zr4ii—Zr3—D14 | 78.4 (5) | D5v—Zr8—D6xv | 157.2 (6) |
D1iv—Zr3—D7xv | 72.5 (6) | D5v—Zr8—D8v | 60.7 (5) |
D1iv—Zr3—D9ii | 152.6 (8) | D5v—Zr8—D8xii | 98.0 (6) |
D1iv—Zr3—D10 | 94.5 (7) | D5v—Zr8—D9 | 83.6 (5) |
D1iv—Zr3—D11v | 68.1 (6) | D5v—Zr8—D11xii | 99.7 (5) |
D1iv—Zr3—D11xvi | 126.9 (7) | D5v—Zr8—D16iv | 131.8 (6) |
D1iv—Zr3—D12ii | 127.1 (7) | D6xv—Zr8—D8v | 100.0 (6) |
D1iv—Zr3—D14 | 93.5 (6) | D6xv—Zr8—D8xii | 61.5 (5) |
D7xv—Zr3—D9ii | 130.6 (7) | D6xv—Zr8—D9 | 119.2 (6) |
D7xv—Zr3—D10 | 88.9 (6) | D6xv—Zr8—D11xii | 93.4 (6) |
D7xv—Zr3—D11v | 130.9 (6) | D6xv—Zr8—D16iv | 65.7 (6) |
D7xv—Zr3—D11xvi | 115.7 (7) | D8v—Zr8—D8xii | 68.2 (7) |
D7xv—Zr3—D12ii | 59.7 (6) | D8v—Zr8—D9 | 129.4 (7) |
D7xv—Zr3—D14 | 152.5 (8) | D8v—Zr8—D11xii | 152.1 (7) |
D9ii—Zr3—D10 | 74.1 (6) | D8v—Zr8—D16iv | 115.8 (6) |
D9ii—Zr3—D11v | 96.4 (6) | D8xii—Zr8—D9 | 158.0 (7) |
D9ii—Zr3—D11xvi | 61.9 (5) | D8xii—Zr8—D11xii | 97.8 (6) |
D9ii—Zr3—D12ii | 71.1 (6) | D8xii—Zr8—D16iv | 126.7 (6) |
D9ii—Zr3—D14 | 59.2 (6) | D9—Zr8—D11xii | 60.4 (5) |
D10—Zr3—D11v | 121.5 (7) | D9—Zr8—D16iv | 62.2 (6) |
D10—Zr3—D11xvi | 135.8 (7) | D11xii—Zr8—D16iv | 92.0 (6) |
D10—Zr3—D12ii | 65.2 (5) | Zr6viii—Ni1—D1 | 45.6 (6) |
D10—Zr3—D14 | 68.3 (5) | Zr6viii—Ni1—D8xx | 102.2 (6) |
D11v—Zr3—D11xvi | 70.4 (7) | Zr6viii—Ni1—D18 | 170.0 (7) |
D11v—Zr3—D12ii | 164.4 (9) | D1—Ni1—D8xx | 84.1 (8) |
D11v—Zr3—D14 | 58.4 (5) | D1—Ni1—D18 | 139.1 (11) |
D11xvi—Zr3—D12ii | 95.0 (7) | D8xx—Ni1—D18 | 87.5 (7) |
D11xvi—Zr3—D14 | 91.7 (7) | Zr6iv—Ni2—D4 | 122.8 (8) |
D12ii—Zr3—D14 | 118.6 (6) | Zr6iv—Ni2—D16 | 116.2 (7) |
Zr3x—Zr4—Zr4vii | 121.5 (6) | D4—Ni2—D16 | 86.4 (8) |
Zr3x—Zr4—Ni3 | 104.9 (4) | Zr2—Ni3—Zr4 | 78.9 (4) |
Zr3x—Zr4—D3iv | 95.8 (5) | Zr2—Ni3—D3iv | 99.6 (6) |
Zr3x—Zr4—D4iv | 133.7 (6) | Zr2—Ni3—D11iv | 96.6 (7) |
Zr3x—Zr4—D9 | 41.4 (4) | Zr2—Ni3—D14iii | 174.0 (9) |
Zr3x—Zr4—D10x | 40.3 (4) | Zr4—Ni3—D3iv | 45.8 (6) |
Zr3x—Zr4—D12 | 43.5 (4) | Zr4—Ni3—D11iv | 173.4 (9) |
Zr3x—Zr4—D15x | 81.0 (6) | Zr4—Ni3—D14iii | 102.2 (7) |
Zr3x—Zr4—D15iv | 162.1 (7) | D3iv—Ni3—D11iv | 140.5 (11) |
Zr3x—Zr4—D16iv | 73.9 (5) | D3iv—Ni3—D14iii | 85.2 (9) |
Zr4vii—Zr4—Ni3 | 101.8 (6) | D11iv—Ni3—D14iii | 81.8 (7) |
Zr4vii—Zr4—D3iv | 132.4 (7) | D7—Ni4—D17 | 91.4 (8) |
Zr4vii—Zr4—D4iv | 97.8 (6) | Zr3iv—D1—Zr6viii | 106.8 (7) |
Zr4vii—Zr4—D9 | 162.8 (7) | Zr3iv—D1—Zr8xix | 111.3 (7) |
Zr4vii—Zr4—D10x | 92.8 (6) | Zr3iv—D1—Ni1 | 111.5 (9) |
Zr4vii—Zr4—D12 | 96.2 (7) | Zr6viii—D1—Zr8xix | 119.9 (7) |
Zr4vii—Zr4—D15x | 40.5 (4) | Zr6viii—D1—Ni1 | 101.0 (8) |
Zr4vii—Zr4—D15iv | 40.7 (4) | Zr8xix—D1—Ni1 | 105.9 (8) |
Zr4vii—Zr4—D16iv | 127.4 (7) | Zr2—D2—Zr6viii | 114.6 (8) |
Ni3—Zr4—D3iv | 35.3 (5) | Zr2—D2—Zr6iv | 121.2 (7) |
Ni3—Zr4—D4iv | 88.3 (6) | Zr2—D2—Zr7 | 94.6 (6) |
Ni3—Zr4—D9 | 84.9 (5) | Zr6viii—D2—Zr6iv | 97.8 (7) |
Ni3—Zr4—D10x | 85.2 (5) | Zr6viii—D2—Zr7 | 115.8 (7) |
Ni3—Zr4—D12 | 148.3 (6) | Zr6iv—D2—Zr7 | 114.2 (8) |
Ni3—Zr4—D15x | 117.0 (6) | Zr1xviii—D3—Zr4iv | 119.6 (7) |
Ni3—Zr4—D15iv | 81.6 (5) | Zr1xviii—D3—Zr5iv | 115.0 (7) |
Ni3—Zr4—D16iv | 123.8 (6) | Zr1xviii—D3—Ni3iv | 99.4 (7) |
D3iv—Zr4—D4iv | 69.7 (6) | Zr4iv—D3—Zr5iv | 111.5 (7) |
D3iv—Zr4—D9 | 60.0 (6) | Zr4iv—D3—Ni3iv | 98.9 (8) |
D3iv—Zr4—D10x | 99.8 (6) | Zr5iv—D3—Ni3iv | 109.8 (9) |
D3iv—Zr4—D12 | 131.1 (7) | Zr4iv—D4—Zr5iv | 109.2 (7) |
D3iv—Zr4—D15x | 150.6 (8) | Zr4iv—D4—Zr7iv | 115.3 (8) |
D3iv—Zr4—D15iv | 98.7 (7) | Zr4iv—D4—Ni2 | 107.6 (9) |
D3iv—Zr4—D16iv | 88.4 (6) | Zr5iv—D4—Zr7iv | 114.7 (7) |
D4iv—Zr4—D9 | 98.2 (6) | Zr5iv—D4—Ni2 | 108.7 (9) |
D4iv—Zr4—D10x | 168.5 (7) | Zr7iv—D4—Ni2 | 100.6 (7) |
D4iv—Zr4—D12 | 115.1 (7) | Zr1iv—D5—Zr5iv | 112.3 (6) |
D4iv—Zr4—D15x | 132.2 (7) | Zr1iv—D5—Zr6 | 120.0 (6) |
D4iv—Zr4—D15iv | 62.1 (6) | Zr1iv—D5—Zr8xviii | 98.2 (6) |
D4iv—Zr4—D16iv | 62.3 (6) | Zr5iv—D5—Zr6 | 93.4 (6) |
D9—Zr4—D10x | 71.8 (5) | Zr5iv—D5—Zr8xviii | 115.4 (6) |
D9—Zr4—D12 | 71.3 (6) | Zr6—D5—Zr8xviii | 118.7 (7) |
D9—Zr4—D15x | 122.5 (7) | Zr2—D6—Zr5 | 115.4 (6) |
D9—Zr4—D15iv | 156.3 (8) | Zr2—D6—Zr6iv | 108.1 (5) |
D9—Zr4—D16iv | 56.7 (6) | Zr2—D6—Zr8viii | 105.9 (5) |
D10x—Zr4—D12 | 67.8 (5) | Zr5—D6—Zr6iv | 90.3 (5) |
D10x—Zr4—D15x | 59.3 (5) | Zr5—D6—Zr8viii | 118.3 (6) |
D10x—Zr4—D15iv | 125.9 (7) | Zr6iv—D6—Zr8viii | 118.3 (7) |
D10x—Zr4—D16iv | 114.1 (6) | Zr2ix—D7—Zr3viii | 118.8 (7) |
D12—Zr4—D15x | 63.7 (7) | Zr2ix—D7—Zr6iv | 114.5 (7) |
D12—Zr4—D15iv | 127.5 (8) | Zr2ix—D7—Ni4 | 102.3 (8) |
D12—Zr4—D16iv | 59.1 (6) | Zr3viii—D7—Zr6iv | 108.8 (7) |
D15x—Zr4—D15iv | 81.2 (7) | Zr3viii—D7—Ni4 | 107.9 (9) |
D15x—Zr4—D16iv | 118.1 (8) | Zr6iv—D7—Ni4 | 103.0 (9) |
D15iv—Zr4—D16iv | 116.8 (7) | Zr5iv—D8—Zr8xviii | 119.3 (7) |
Zr6iv—Zr5—D3iv | 135.7 (7) | Zr5iv—D8—Zr8xii | 112.6 (7) |
Zr6iv—Zr5—D4iv | 96.5 (6) | Zr5iv—D8—Ni1xx | 102.7 (7) |
Zr6iv—Zr5—D5iv | 42.9 (4) | Zr8xviii—D8—Zr8xii | 111.8 (7) |
Zr6iv—Zr5—D6 | 48.2 (4) | Zr8xviii—D8—Ni1xx | 102.3 (8) |
Zr6iv—Zr5—D8iv | 76.1 (5) | Zr8xii—D8—Ni1xx | 106.2 (8) |
Zr6iv—Zr5—D13 | 42.4 (4) | Zr1iii—D9—Zr3x | 118.4 (6) |
Zr6iv—Zr5—D18v | 140.3 (6) | Zr1iii—D9—Zr4 | 113.7 (7) |
Zr6iv—Zr5—D18iv | 95.5 (5) | Zr1iii—D9—Zr8 | 98.5 (6) |
D3iv—Zr5—D4iv | 69.5 (6) | Zr3x—D9—Zr4 | 94.2 (6) |
D3iv—Zr5—D5iv | 155.9 (7) | Zr3x—D9—Zr8 | 116.5 (7) |
D3iv—Zr5—D6 | 90.5 (7) | Zr4—D9—Zr8 | 116.9 (6) |
D3iv—Zr5—D8iv | 97.7 (7) | Zr1—D10—Zr3 | 105.5 (5) |
D3iv—Zr5—D13 | 126.1 (7) | Zr1—D10—Zr4ii | 114.2 (6) |
D3iv—Zr5—D18v | 64.0 (6) | Zr1—D10—Zr7iv | 98.9 (5) |
D3iv—Zr5—D18iv | 128.6 (7) | Zr3—D10—Zr4ii | 99.6 (5) |
D4iv—Zr5—D5iv | 131.0 (7) | Zr3—D10—Zr7iv | 119.4 (6) |
D4iv—Zr5—D6 | 96.5 (6) | Zr4ii—D10—Zr7iv | 119.1 (6) |
D4iv—Zr5—D8iv | 153.4 (8) | Zr3xviii—D11—Zr3xvi | 109.6 (7) |
D4iv—Zr5—D13 | 60.4 (6) | Zr3xviii—D11—Zr8xii | 112.3 (7) |
D4iv—Zr5—D18v | 122.7 (6) | Zr3xviii—D11—Ni3iv | 111.5 (8) |
D4iv—Zr5—D18iv | 116.9 (7) | Zr3xvi—D11—Zr8xii | 115.2 (7) |
D5iv—Zr5—D6 | 76.0 (6) | Zr3xvi—D11—Ni3iv | 104.5 (9) |
D5iv—Zr5—D8iv | 58.3 (5) | Zr8xii—D11—Ni3iv | 103.3 (7) |
D5iv—Zr5—D13 | 70.8 (6) | Zr2xv—D12—Zr2vii | 100.4 (6) |
D5iv—Zr5—D18v | 103.4 (6) | Zr2xv—D12—Zr3x | 114.6 (7) |
D5iv—Zr5—D18iv | 58.9 (5) | Zr2xv—D12—Zr4 | 117.5 (7) |
D6—Zr5—D8iv | 59.4 (5) | Zr2vii—D12—Zr3x | 113.4 (7) |
D6—Zr5—D13 | 77.5 (5) | Zr2vii—D12—Zr4 | 115.6 (8) |
D6—Zr5—D18v | 114.9 (7) | Zr3x—D12—Zr4 | 96.2 (6) |
D6—Zr5—D18iv | 134.4 (7) | Zr5—D13—Zr6iv | 95.7 (6) |
D8iv—Zr5—D13 | 118.4 (7) | Zr5—D13—Zr7 | 114.0 (7) |
D8iv—Zr5—D18v | 66.1 (5) | Zr5—D13—Zr7iv | 119.6 (7) |
D8iv—Zr5—D18iv | 89.4 (7) | Zr6iv—D13—Zr7 | 113.1 (8) |
D13—Zr5—D18v | 165.3 (9) | Zr6iv—D13—Zr7iv | 115.7 (7) |
D13—Zr5—D18iv | 92.5 (7) | Zr7—D13—Zr7iv | 99.6 (6) |
D18v—Zr5—D18iv | 73.2 (6) | Zr1—D14—Zr1i | 105.6 (7) |
Zr5iv—Zr6—Zr6xii | 119.9 (6) | Zr1—D14—Zr3 | 109.4 (7) |
Zr5iv—Zr6—Ni1xv | 103.6 (4) | Zr1—D14—Ni3iii | 112.2 (8) |
Zr5iv—Zr6—Ni2iv | 107.2 (5) | Zr1i—D14—Zr3 | 119.6 (7) |
Zr5iv—Zr6—D1xv | 94.2 (6) | Zr1i—D14—Ni3iii | 103.7 (9) |
Zr5iv—Zr6—D2xv | 160.9 (7) | Zr3—D14—Ni3iii | 106.2 (8) |
Zr5iv—Zr6—D2iv | 78.7 (6) | Zr2iv—D15—Zr4ii | 114.3 (8) |
Zr5iv—Zr6—D5 | 43.7 (4) | Zr2iv—D15—Zr4iv | 117.6 (7) |
Zr5iv—Zr6—D6iv | 41.5 (4) | Zr2iv—D15—Zr7iv | 94.2 (6) |
Zr5iv—Zr6—D7iv | 134.5 (6) | Zr4ii—D15—Zr4iv | 98.8 (7) |
Zr5iv—Zr6—D13iv | 41.9 (4) | Zr4ii—D15—Zr7iv | 118.6 (7) |
Zr5iv—Zr6—D17iv | 72.3 (5) | Zr4iv—D15—Zr7iv | 114.6 (8) |
Zr6xii—Zr6—Ni1xv | 102.5 (6) | Zr2ix—D16—Zr4iv | 115.3 (8) |
Zr6xii—Zr6—Ni2iv | 57.2 (4) | Zr2ix—D16—Zr8iv | 107.5 (7) |
Zr6xii—Zr6—D1xv | 132.8 (8) | Zr2ix—D16—Ni2 | 105.7 (8) |
Zr6xii—Zr6—D2xv | 41.0 (4) | Zr4iv—D16—Zr8iv | 118.6 (7) |
Zr6xii—Zr6—D2iv | 41.2 (4) | Zr4iv—D16—Ni2 | 98.7 (7) |
Zr6xii—Zr6—D5 | 163.5 (7) | Zr8iv—D16—Ni2 | 110.0 (9) |
Zr6xii—Zr6—D6iv | 94.6 (5) | Zr1—D17—Zr6iv | 122.5 (7) |
Zr6xii—Zr6—D7iv | 99.2 (6) | Zr1—D17—Zr7iv | 107.5 (7) |
Zr6xii—Zr6—D13iv | 96.7 (7) | Zr1—D17—Ni4 | 106.6 (9) |
Zr6xii—Zr6—D17iv | 127.9 (7) | Zr6iv—D17—Zr7iv | 116.0 (8) |
Ni1xv—Zr6—Ni2iv | 148.7 (5) | Zr6iv—D17—Ni4 | 95.8 (8) |
Ni1xv—Zr6—D1xv | 33.5 (4) | Zr7iv—D17—Ni4 | 106.1 (8) |
Ni1xv—Zr6—D2xv | 83.8 (5) | Zr1iv—D18—Zr5xviii | 118.1 (7) |
Ni1xv—Zr6—D2iv | 115.8 (6) | Zr1iv—D18—Zr5iv | 122.3 (7) |
Ni1xv—Zr6—D5 | 83.6 (5) | Zr1iv—D18—Ni1 | 103.4 (7) |
Ni1xv—Zr6—D6iv | 78.3 (4) | Zr5xviii—D18—Zr5iv | 106.8 (6) |
Ni1xv—Zr6—D7iv | 88.2 (6) | Zr5xviii—D18—Ni1 | 102.5 (7) |
Ni1xv—Zr6—D13iv | 145.5 (6) | Zr5iv—D18—Ni1 | 100.0 (8) |
Ni1xv—Zr6—D17iv | 124.9 (6) |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) x, y, z−1; (iii) −x+1, −y+2, −z+1; (iv) −x+1, −y+1, −z+1; (v) x, y+1, z; (vi) −x+2, −y+1, −z+2; (vii) −x+1, −y+1, −z+2; (viii) x+1, y, z; (ix) −x+2, −y+1, −z+1; (x) x, y, z+1; (xi) −x, −y+2, −z; (xii) −x, −y+1, −z+1; (xiii) −x, −y+2, −z+1; (xiv) x−1, y, z−1; (xv) x−1, y, z; (xvi) −x, −y+1, −z; (xvii) x−1, y+1, z; (xviii) x, y−1, z; (xix) x+1, y−1, z; (xx) −x+1, −y, −z+1; (xxi) x+1, y, z+1; (xxii) x+1, y, z−1; (xxiii) −x, −y, −z+1; (xxiv) −x, −y, −z; (xxv) x−1, y, z+1. |
Experimental details
Crystal data | |
Chemical formula | D9Ni2Zr4 |
Mr | 500.41 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 298 |
a, b, c (Å) | 6.81560 (7), 8.85137 (9), 8.88007 (10) |
α, β, γ (°) | 79.8337 (8), 90.0987 (9), 90.3634 (9) |
V (Å3) | 527.29 (1) |
Z | 4 |
Radiation type | ? |
Specimen shape, size (mm) | ?; ?, ?; ? × ?; ? |
Data collection | |
Diffractometer | ?; ? |
Specimen mounting | ?; ? |
Data collection mode | ?; ? |
Scan method | Time of flight |
2θ values (°) | 2θfixed = 168.33 |
Refinement | |
R factors and goodness of fit | Rp = 0.040, Rwp = 0.045, Rexp = 0.035, R(F2) = 0.04587, χ2 = 4.000 |
No. of data points | ? |
No. of parameters | 109 |
No. of restraints | 71 |
Computer programs: GSAS.