Unit cell
- Lattice constants
- a = 4.594 Å, b = 4.594 Å, c = 2.959 Å; α = 90°, β = 90°, γ = 90°
- Cell volume
- 62.4 ų
- Atoms in the cell
- 6 (Ti 2, O 4)
- Formula units Z
- 2
- Calculated density
- 4.25 g cm⁻³
- Shortest contact
- 1.948 Å
Coordination
- Ti
- CN 6 at 1.95 Å (6 O)
- O
- CN 3 at 1.95 Å (3 Ti)
About the structure
- Each Ti is octahedral; each O is trigonal planar (6:3).
- Edge-sharing chains of TiO₆ octahedra run along c, linked by corners.
- Approximately an hcp array of O with half the octahedral holes filled.
- SnO₂, MnO₂, GeO₂, MgF₂ and many MF₂ fluorides adopt this structure.
Atom positions (fractional, one cell)
| Atom | x | y | z |
|---|---|---|---|
| Ti | 0.0000 | 0.0000 | 0.0000 |
| Ti | 0.5000 | 0.5000 | 0.5000 |
| O | 0.3050 | 0.3050 | 0.0000 |
| O | 0.6950 | 0.6950 | 0.0000 |
| O | 0.8050 | 0.1950 | 0.5000 |
| O | 0.1950 | 0.8050 | 0.5000 |
Z, coordination numbers, distances, density and packing on this page are computed from these coordinates.