Table 3. Continuous shape calculations for octacoordinated Ln 3+ ions in 1 obtained with Shape 2.1 software (Casanova et al., 2005 ▸).
| OP-8 | HPY-8 | HBPY-8 | CU-8 | SAPR-8 | TDD-8 | JGBF-8 | JETBPY-8 | |
|---|---|---|---|---|---|---|---|---|
| Pr–SO4 | 30.846 | 22.755 | 15.952 | 11.561 | 2.215 | 2.397 | 13.029 | 25.482 |
| Nd–SO4 | 30.677 | 22.888 | 15.968 | 11.587 | 2.141 | 2.364 | 13.033 | 25.516 |
| Sm–SO4 | 30.387 | 22.903 | 15.951 | 11.562 | 2.020 | 2.311 | 13.013 | 25.752 |
| Eu–SO4 | 30.516 | 23.164 | 16.270 | 11.783 | 1.952 | 2.363 | 13.190 | 25.864 |
| Gd–SO4 | 30.465 | 23.110 | 16.032 | 11.570 | 1.907 | 2.269 | 13.151 | 26.121 |
| Tb–SO4 | 30.381 | 23.117 | 16.159 | 11.666 | 1.854 | 2.322 | 13.140 | 26.276 |
| Dy–SO4 | 30.357 | 23.195 | 16.112 | 11.603 | 1.799 | 2.254 | 13.168 | 26.433 |
| Ho–SO4 | 30.272 | 23.212 | 16.095 | 11.588 | 1.761 | 2.247 | 13.186 | 26.496 |
Octacoordinated ions: OP-8 = octagon (D 8h ); HPY-8 = heptagonal pyramid (C 7v ); HBPY-8 = hexagonal bipyramid (D 6h ); CU-8 = cube (O h ); SAPR-8 = square antiprism (D 4d ); TDD-8 = triangular dodecahedron (D 2d ); JGBF-8 = Johnson gyrobifastigium J26 (D 2d ); JETBPY-8 = Johnson elongated triangular bipyramid J14 (D 3h ).