Crystal Lab › Oxides & frameworks
Pyrite FeS₂
AB₂ with S₂²⁻ pairs · space group Pa-3 (No. 205) · Z = 4
Symmetry elements and Wyckoff positions (interactive)
Pyrite in Pa-3
SettingLoading the group…
x = 0.10, y = 0.17, z = 0.08
Unit cell
- Lattice constants
- a = 5.418 Å, b = 5.418 Å, c = 5.418 Å; α = 90°, β = 90°, γ = 90°
- Cell volume
- 159.0 ų
- Atoms in the cell
- 12 (Fe 4, S 8)
- Formula units Z
- 4
- Calculated density
- 5.01 g cm⁻³
- Shortest contact
- 2.158 Å
Coordination
- Fe
- CN 6 at 2.26 Å (6 S)
- S
- CN 4 at 2.16 Å (1 S + 3 Fe)
About the structure
- Rock-salt arrangement of Fe²⁺ and S₂²⁻ dumbbells (S–S 2.17 Å), the dumbbells tilted along the four body diagonals.
- Coordination: Fe 6 (octahedral, low-spin d⁶), each S bonded to 1 S + 3 Fe.
- "Fool’s gold"; MnS₂, CoS₂, NiS₂, RuS₂ share the structure.
Atom positions (fractional, one cell)
| Atom | x | y | z |
|---|---|---|---|
| Fe | 0.0000 | 0.0000 | 0.0000 |
| Fe | 0.0000 | 0.5000 | 0.5000 |
| Fe | 0.5000 | 0.0000 | 0.5000 |
| Fe | 0.5000 | 0.5000 | 0.0000 |
| S | 0.3850 | 0.3850 | 0.3850 |
| S | 0.6150 | 0.6150 | 0.6150 |
| S | 0.1150 | 0.6150 | 0.8850 |
| S | 0.8850 | 0.3850 | 0.1150 |
| S | 0.6150 | 0.8850 | 0.1150 |
| S | 0.3850 | 0.1150 | 0.8850 |
| S | 0.8850 | 0.1150 | 0.6150 |
| S | 0.1150 | 0.8850 | 0.3850 |
Z, coordination numbers, distances, density and packing on this page are computed from these coordinates.
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