Table 11. A priori bond valences for Sm3+3Nb5+O4S3 .
Sm1 | Sm2 | Sm3 | Nb | ∑ | |
---|---|---|---|---|---|
O1 | 0.392 | 0.402 | 0.369 | 0.837 (0.948) | 2 |
O2 | 0.515 | 0.525 | 0.960 (1.057) | 2 | |
O3 | 0.400 | 0.377 ×2×2 | 0.845 (1.015) | 2 | |
O4 | 0.392 | 0.402 | 0.369 | 0.837 (0.595) | 2 |
S1 | 0.337 ×2×2 | 0.348 ×2×2 | 0.315 ×2×2 | 2 | |
S2 | 0.326 ×2×2 | 0.293 ×2×2 | 0.761 (0.702) | 2 | |
S3 | 0.313 ×2×2 | 0.324 | 0.291 | 0.759 (0.546) | 2 |
∑ | 3 | 3 | 3 | 5 |