Table 1. Calculated Equilibrium Lattice Constants a, b, and c (Å), Equilibrium Volume V0 (Å3), Bulk Modulus B0 (GPa), and Its Pressure Derivative B0′, Band Gap (Eg) eV, and Band Type of SnO2 Polymorphs.
| polymorphs | a (Å) | b (Å) | c (Å) | V0 (Å3) | B0 (GPa) | B0′ | band type | Eg (eV) |
|---|---|---|---|---|---|---|---|---|
| Pa3̅ (205) pyrite | 4.99 | 139.05 | 229 | 3.1 | indirect | 3.35 | ||
| 4.9017 | 22617 | 317 | 0.8417 | |||||
| 5.11632 | 21632 | 4.732 | 3.4535 | |||||
| Fm3̅m (225) fluorite | 5.06 | 137.05 | 207 | 3.5 | direct | 1.83 | ||
| 4.9935 | 28835 | 635 | ||||||
| 5.0832 | 20432 | 4.532 | ||||||
| I41/amd (141) | 3.98 | 3.98 | 10.19 | 172.53 | 121 | 2.8 | indirect | 3.38 |
| P42/mnm (136) rutile | 4.83 | 4.83 | 3.24 | 76.30 | 190 | 3.3 | direct | 2.30 |
| 4.7732 | 3.21232 | 19232 | 4.832 | 2.5837 | ||||
| 4.7235 | 3.1935 | 20435 | 2.7237 | |||||
| 3.4938 | ||||||||
| 0.8332 | ||||||||
| I4/m (87) | 10.75 | 10.75 | 3.22 | 396.68 | 279 | 2.7 | direct | 2.41 |
| Imma (74) | 6.48 | 6.83 | 6.83 | 302.64 | 201 | 3.3 | direct | 2.37 |
| Pnnm (58) CaCl2 | 4.82 | 3.24 | 76.27 | 191 | 3.3 | direct | 2.34 | |
| 4.82717 | 3.23617 | 17317 | 417 | 0.8922 | ||||
| 4.80832 | 3.22632 | 19532 | 4.632 | 3.6635 | ||||
| Pbcn (60) PbO2 | 4.786 | 5.840 | 16.12 | 452.59 | 185 | 3.3 | direct | 2.31 |
| 1.1617 | ||||||||
| 3.7635 | ||||||||
| Pbca (61) ZrO2 | 9.35 | 4.95 | 4.74 | 276.78 | 178 | 3.5 | indirect | 2.31 |
| 9.9735 | 5.1135 | 5.0235 | 435 | 0.8422 | ||||
| Pnma-I (62) cotunnite | 5.21 | 3.20 | 6.21 | 155.72 | 249 | 4.8 | indirect | 2.15 |
| 5.3335 | 3.3835 | 6.6735 | 22935 | 4 | 0.5235 | |||
| Pnma-II (62) cotunnite | 9.30 | 3.22 | 11.38 | 346.19 | 171 | 0.6 | indirect | 2.72 |