Table 2. Structure-mining results for the BaTiO3 nanoparticle X-ray data using heuristic 1 from the MPD.
Here No. refers to the structure index [Fig. 1 ▸(a)], which is the order fetched from the database, and s.g. represents the space group of the structure model. The initial isotropic atomic displacement parameter (U iso) of all atoms in each structure is set to 0.005 Å2 to start the structure refinements. The a, b and c are the lattice parameters of the structure model. The subscript ‘i’ indicates an initial value before refinement and the subscript ‘r’ indicates a refined value. DB ID represents the database ID of the structure model. Q max = 24.0 Å−1, Q damp = 0.037 Å−1 and Q broad = 0.017 Å−1 were set and not varied in the refinements (see Section 2 for details).
| No. | Rw | s.g. | Ba U iso (Å2) | Ti U iso (Å2) | O U iso (Å2) | a i (Å) | a r (Å) | b i (Å) | b r (Å) | c i (Å) | c r (Å) | DB ID |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 5 | 0.144 | Amm2 | 0.0021 | 0.0070 | 0.0126 | 5.81 | 5.67 | 5.86 | 5.76 | 3.99 | 3.99 | mp-5777 |
| 6 | 0.160 | P4mm | 0.0027 | 0.0074 | 0.0116 | 4.00 | 4.00 | — | — | 4.22 | 4.07 | mp-5986 |
| 9 | 0.165 | R3m | 0.0027 | 0.0074 | 0.0123 | 5.75 | 5.66 | — | — | 7.11 | 7.05 | mp-5020 |
| 10 | 0.170 |
|
0.0026 | 0.0105 | 0.0174 | 4.03 | 4.00 | — | — | 4.04 | 4.07 | mp-2998 |
| 7 | 0.530 |
|
0.0047 | 0.0023 | 0.0373 | 5.84 | 5.69 | 10.02 | 9.84 | 14.14 | 13.98 | mp-558125 |
| 1 | 0.571 |
|
0.0070 | 0.0041 | 0.0468 | 5.79 | 5.69 | — | — | 14.10 | 13.97 | mp-5933 |
| 2 | 0.956 |
|
0.0172 | 0.0011 | 0.0884 | 4.11 | 4.16 | — | — | 5.04 | 4.73 | mp-19990 |
| 3 | 0.969 | Amm2 | 0.0003 | 0.0941 | 0.0090 | 5.31 | 5.26 | 5.33 | 5.44 | 8.88 | 8.80 | mp-1076932 |
| 8 | 0.977 | Amm2 | 0.0075 | 0.0006 | 0.0010 | 6.64 | 6.76 | 8.63 | 8.60 | 3.75 | 3.86 | mp-644497 |
| 0 | 0.990 | Amm2 | 0.0017 | 0.0031 | 0.0000 | 5.81 | 6.00 | 5.85 | 5.98 | 5.03 | 4.84 | mp-995191 |
| 4 | 1.000 |
|
0.0115 | 0.0104 | 0.0003 | 4.65 | 4.78 | — | — | — | — | mp-504715 |