Calculated lattice parameters and atomic coordinates of rutile-type, CaCl2-type, pyrite-type, Pnma, Fe2P-type and I4/mmm CrO2 under different conditions. The previous experimental and theoretical data are given for comparison.
| Phase | Pressure (GPa) | a (Å) | b (Å) | c (Å) | Site | Wyckoff symbol | Internal coordinates | Method and reference | ||
|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | ||||||||
| Rutile (P42/mnm) | 0 | 4.459 | 4.459 | 2.929 | Cr | 2a | 0 | 0 | 0 | This study |
| O | 4f | 0.3037 | 0.3037 | 0 | ||||||
| Rutile | 0 | 4.421 | 4.421 | 2.916 | Cr | 2a | 0 | 0 | 0 | Exp.24 |
| O | 4f | 0.301 | 0.301 | 0 | ||||||
| Rutile | 0 | 4.456 | 4.456 | 2.829 | Cr | 2a | 0 | 0 | 0 | LDA27 |
| O | 4f | 0.2999 | 0.2999 | 0 | ||||||
| CaCl2 (Pnnm) | 12 | 4.409 | 4.334 | 2.893 | Cr | 2a | 0 | 0 | 0 | This study |
| O | 4g | 0.3105 | 0.2945 | 0 | ||||||
| CaCl2 | 14 | 4.387 | 4.282 | 2.878 | Cr | 2a | 0 | 0 | 0 | Exp.24 |
| O | 4g | 0.299 | 0.272 | 0 | ||||||
| CaCl2 | 14 | 4.393 | 4.291 | 2.881 | Cr | 2a | 0 | 0 | 0 | GGA28 |
| O | 4g | 0.312 | 0.291 | 0 | ||||||
| Pyrite (Pa3̄) | 47 | 4.538 | 4.538 | 4.538 | Cr | 4a | 0 | 0 | 0 | This study |
| O | 8c | 0.3533 | 0.3533 | 0.3533 | ||||||
| Pyrite | 46 | 4.524 | 4.524 | 4.524 | Cr | 4a | 0 | 0 | 0 | GGA28 |
| O | 8c | 0.353 | 0.353 | 0.353 | ||||||
| Pnma | 128 | 4.876 | 2.541 | 6.066 | Cr | 4c | 0.2551 | 1/4 | 0.9049 | This study |
| O1 | 4c | 0.3676 | 1/4 | 0.5979 | ||||||
| O2 | 4c | 0.4815 | 1/4 | 0.1494 | ||||||
| Fe2P (P6̄2m) | 286 | 4.866 | 4.866 | 2.308 | Cr1 | 1b | 0 | 0 | 0.5 | This study |
| Cr2 | 2c | 1/3 | 2/3 | 0 | ||||||
| O1 | 3f | 0.2698 | 0 | 0 | ||||||
| O2 | 3g | 0.6045 | 0 | 0.5 | ||||||
| I4/mmm | 463 | 2.220 | 2.220 | 5.605 | Cr | 2b | 0.5 | 0.5 | 0 | This study |
| O | 4e | 0 | 0 | 0.1603 | ||||||