Table 2. Comparison of the geometrical characteristics of the coordination polyhedra in isotypic M I 2[M II(H2O)6][ZrF6]2 structures determined from single-crystal data (Å, °, Å3).
| K2[Ni(H2O)6][ZrF6]2a | K2[Cu(H2O)6][ZrF6]2b | K2[Zn(H2O)6][ZrF6]2c | Cs2[Zn(H2O)6][ZrF6]2d | |
|---|---|---|---|---|
| Space group | P21/n | P21/c | P21/c | P21/n |
| a | 6.6090 (1) | 6.631 (6) | 6.631 (1) | 6.970 (1) |
| b | 10.0398 (1) | 9.981 (10) | 10.071 (1) | 10.515 (2) |
| c | 11.7843 (1) | 12.921 (12) | 12.952 (1) | 11.803 (2) |
| β | 95.897 (1) | 114.20 (15) | 114.96 (2) | 93.56 (3) |
| V | 777.786 (16) | 780.01 (1) | 784.16 (2) | 863.4 (3) |
| Ni—O1 = 2.0548 (10) (2×) | Cu—O1 = 1.966 (4) (2×) | Zn—O1 = 2.0856 (2) (2×) | Zn—O3 = 2.096 (6) (2×) | |
| Distances MII—O | Ni—O3 = 2.0570 (11) (2×) | Cu—O2 = 2.025 (6) (2×) | Zn—O2 = 2.0940 (1) (2×) | Zn—O1 = 2.099 (5) (2×) |
| Ni—O2 = 2.0781 (9) (2×) | Cu—O3 = 2.327 (5) (2×) | Zn—O3 = 2.1185 (2) (2×) | Zn—O2 = 2.105 (5) (2×) | |
| Average MII—O bond length | 2.063 | 2.106 | 2.099 | 2.100 |
| Polyhedral volume | 11.684 | 12.335 | 12.318 | 12.341 |
| Distortion index (bond length) | 0.00483 | 0.06089 | 0.00607 | 0.00156 |
| Quadratic elongation | 1.0013 | 1.0124 | 1.0011 | 1.0006 |
| Zr—F6 = 1.9718 (9) | Zr—F3 = 1.968 (5) | Zr—F3 = 1.9727 (3) | Zr—F3 = 1.962 (5) | |
| Zr—F5 = 2.0006 (8) | Zr—F1 = 2.004 (5) | Zr—F1 = 2.0018 (3) | Zr—F6 = 1.977 (5) | |
| Zr—F3 = 2.0293 (9) | Zr—F5 = 2.029 (4) | Zr—F5 = 2.0277 (3) | Zr—F5 = 2.037 (5) | |
| Distances Zr—F (Å) | Zr—F2 = 2.0554 (8) | Zr—F6 = 2.059 (4) | Zr—F6 = 2.0570 (3) | Zr—F4 = 2.067 (4) |
| Zr—F1 = 2.0708 (8) | Zr—F2 = 2.063 (4) | Zr—F2 = 2.0668 (4) | Zr—F2 = 2.069 (4) | |
| Zr—F4 = 2.1468 (9) | Zr—F4 = 2.156 (5) | Zr—F4 = 2.1501 (4) | Zr—F1 = 2.156 (4) | |
| Zr—F4 = 2.1614 (8) | Zr—F4 = 2.160 (4) | Zr—F4 = 2.1628 (4) | Zr—F1 = 2.180 (4) | |
| Average Zr—F bond length | 2.062 | 2.063 | 2.063 | 2.064 |
| Polyhedral volume | 13.669 | 13.674 | 13.675 | 13.692 |
| Distortion index (bond length) | 0.02662 | 0.02650 | 0.02654 | 0.02985 |
| K—F5 = 2.6496 (10) | K—F1 = 2.668 (5) | K—F1 = 2.6506 (3) | Cs—F6 = 2.911 (5) | |
| K—F3 = 2.7366 (9) | K—F6 = 2.750 (6) | K—F2 = 2.7395 (4) | Cs—F4 = 3.046 (4) | |
| K—F6 = 2.7603 (11) | K—F3 = 2.756 (5) | K—F5 = 2.7633 (2) | Cs—F2 = 3.057 (4) | |
| Distances K—F/O | K—F2 = 2.7658 (9) | K—F5 = 2.767 (5) | K—F6 = 2.7739 (2) | Cs—F3 = 3.065 (5) |
| K—F1 = 2.7895 (9) | K—F2 = 2.799 (5) | K—F3 = 2.8094 (2) | Cs—F3 = 3.102 (5) | |
| K—O2 = 2.8927 (10) | K—O3 = 2.942 (5) | K—O1 = 2.8968 (3) | Cs—O2 = 3.218 (5) | |
| K—O1 = 3.1012 (10) | K—O1 = 2.980 (5) | K—O2 = 3.0873 (5) | Cs—O1 = 3.236 (5) | |
| K—F6 = 3.1684 (12) | K—F3 = 3.1307 (7) | K—F3 = 3.1707 (7) | Cs—F5 = 3.228 (6) | |
| Average MI—F/O bond length | 2.858 | 2.849 | 2.861 | 3.118 |
| Polyhedral volume | 38.458 | 38.158 | 38.569 | 48.130 |
| Distortion index (bond length) | 0.05146 | 0.04429 | 0.04984 | 0.02627 |