Molybdenite MoS₂

Unit cell

Lattice constants

a = 3.160 Å, b = 3.160 Å, c = 12.290 Å; α = 90°, β = 90°, γ = 120°

Cell volume

106.3 ų

Atoms in the cell

6 (Mo 2, S 4)

Formula units Z

2

Calculated density

5.00 g cm⁻³

Shortest contact

2.417 Å

Coordination

Mo

CN 6 at 2.42 Å (6 S)

S

CN 3 at 2.42 Å (3 Mo)

About the structure

• S–Mo–S sandwiches like CdI₂, but Mo sits in a trigonal prism of S, not an octahedron.
• Coordination: Mo 6 (trigonal prismatic), S 3.
• The sandwiches are held by dispersion forces: a solid lubricant, and a single sandwich is the 2D semiconductor "MoS₂ monolayer".
• WS₂, NbS₂ (another stacking) share the structure.

Atom positions (fractional, one cell)

Z, coordination numbers, distances, density and packing on this page are computed from these coordinates.