Table 4. The top seven structure-mining results for the Ti4O7 experimental X-ray PDF using heuristic 2 on data from the MPD and COD.
See the caption of Table 2 ▸ for an explanation of the entries. The full table can be found in the supporting information CSV files. The initial lattice parameters and refined ADPs are listed. The refined lattice parameters are not listed because they are close to initial values.
| DB No. | Rw | Formula | s.g. | Ti U iso (Å2) | O U iso (Å2) | a i (Å) | b i (Å) | c i (Å) | αi (°) | βi (°) | γi (°) | Reference |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| COD 20 | 0.168 | Ti4O7 |
|
0.0051 | 0.0076 | 5.60 | 7.13 | 12.47 | 95.1 | 95.2 | 108.7 | Marezio & Dernier (1971 ▸) |
| COD 1 | 0.169 | Ti4O7 |
|
0.0050 | 0.0104 | 5.59 | 6.91 | 7.13 | 64.1 | 71.0 | 75.3 | Hodeau & Marezio (1979 ▸) |
| COD 21 | 0.170 | Ti4O7 |
|
0.0050 | 0.0104 | 5.59 | 6.91 | 7.13 | 64.1 | 71.1 | 75.5 | Marezio et al. (1973 ▸) |
| COD 0 | 0.173 | Ti4O7 |
|
0.0048 | 0.0108 | 5.59 | 6.90 | 7.12 | 64.1 | 71.2 | 75.7 | Hodeau & Marezio (1979 ▸) |
| MPD 38 | 0.174 | Ti5O9 |
|
0.0046 | 0.0065 | 5.62 | 7.18 | 8.56 | 69.5 | 75.2 | 71.3 | Marezio et al. (1977 ▸) |
| MPD 49 | 0.183 | Ti4O7 |
|
0.0048 | 0.0108 | 5.64 | 6.96 | 7.18 | 64.2 | 71.1 | 75.1 | Hodeau & Marezio (1979 ▸) |
| COD 36 | 0.225 | Ti5O9 | P1 | 0.0053 | 0.0088 | 5.57 | 7.12 | 8.49 | 69.8 | 75.0 | 71.5 | Andersson (1960 ▸) |
|