Unit cell
- Lattice constants
- a = 3.785 Å, b = 3.785 Å, c = 9.514 Å; α = 90°, β = 90°, γ = 90°
- Cell volume
- 136.3 ų
- Atoms in the cell
- 12 (Ti 4, O 8)
- Formula units Z
- 4
- Calculated density
- 3.89 g cm⁻³
- Shortest contact
- 1.934 Å
Coordination
- Ti
- CN 6 at 1.93 Å (6 O)
- O
- CN 3 at 1.93 Å (3 Ti)
About the structure
- The other common TiO₂ polymorph: still 6:3, but the octahedra share four edges each, in zig-zag chains.
- Approximately a ccp array of O with half the octahedral holes filled (rutile is the hcp analogue).
- Converts to rutile on heating; the photocatalytic form of TiO₂.
Atom positions (fractional, one cell)
| Atom | x | y | z |
|---|---|---|---|
| Ti | 0.0000 | 0.0000 | 0.0000 |
| Ti | 0.5000 | 0.5000 | 0.5000 |
| Ti | 0.0000 | 0.5000 | 0.2500 |
| Ti | 0.5000 | 0.0000 | 0.7500 |
| O | 0.0000 | 0.0000 | 0.2080 |
| O | 0.5000 | 0.5000 | 0.7080 |
| O | 0.0000 | 0.0000 | 0.7920 |
| O | 0.5000 | 0.5000 | 0.2920 |
| O | 0.0000 | 0.5000 | 0.4580 |
| O | 0.5000 | 0.0000 | 0.9580 |
| O | 0.0000 | 0.5000 | 0.0420 |
| O | 0.5000 | 0.0000 | 0.5420 |
Z, coordination numbers, distances, density and packing on this page are computed from these coordinates.