Table 1. Bond valence and CHARDI analyses for the cations in the title compound.
q(i) = formal oxidation number; sof(i) = site occupancy; CN(i) = classical coordination number; Q(i) = calculated charge; V(i) = calculated valence; ECoN(i) = effective coordination number.
| Cation | q(i) | sof(i) | CN(i) | ECoN(i) | V(i) | Q(i) | q(i)/Q(i) |
|---|---|---|---|---|---|---|---|
| Ba1 | 1.98 | 0.99 | 8 | 7.99 | 2.37 | 1.98 | 1.00 |
| Ba2 | 0.02 | 0.01 | 8 | 5.43 | 0.02 | 0.99 | |
| Ni | 2.00 | 1.00 | 6 | 5.97 | 2.00 | 1.98 | 1.01 |
| Fe | 3.00 | 1.00 | 4 | 5.96 | 3.01 | 2.99 | 1.00 |
| P1 | 5.00 | 1.00 | 4 | 3.99 | 4.95 | 4.83 | 1.04 |
| P2 | 5.00 | 1.00 | 4 | 3.96 | 4.85 | 5.11 | 0.98 |