MOF-5 (IRMOF-1) Zn₄O(BDC)₃

Unit cell

Lattice constants

a = 25.825 Å, b = 25.825 Å, c = 25.825 Å; α = 90°, β = 90°, γ = 90°

Cell volume

17222.9 ų

Atoms in the cell

424 (Zn 32, O 104, C 192, H 96)

Formula units Z

8

Calculated density

0.59 g cm⁻³

Shortest contact

0.931 Å

Coordination

Zn

CN 4 at 1.93 Å (4 O)

O

CN 1 at 1.95 Å (0.31 Zn + 0.92 C)

C

CN 2 at 1.25 Å (0.5 O + 1 H)

H

CN 1 at 0.93 Å (1 C)

About the structure

• Zn₄O(CO₂)₆ clusters — a central O with four Zn in a tetrahedron — sit at the corners of a cubic net and are joined by terephthalate (BDC) linkers along the edges.
• The cube of linkers encloses a pore about 12 Å across; the framework is mostly empty space (porosity ≈ 60 %), with a surface area of thousands of m² per gram.
• The first well-characterised MOF (Yaghi, 1999); the IRMOF series keeps the cluster and swaps the linker to tune pore size.
• Coordinates from the Crystallography Open Database, entry 1516287 (open data); hydrogen and water sites with partial occupancy below 0.5 are left out.

Atom positions (fractional, one cell)

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