MIL-53(Al) Al(OH)(BDC)

Unit cell

Lattice constants

a = 16.243 Å, b = 6.635 Å, c = 13.494 Å; α = 90°, β = 90°, γ = 90°

Cell volume

1454.4 ų

Atoms in the cell

56 (Al 4, O 16, C 36)

Formula units Z

4

Calculated density

0.91 g cm⁻³

Shortest contact

1.300 Å

Coordination

Al

CN 6 at 1.79 Å (4 C + 2 O)

O

CN 1 at 1.84 Å (0.5 Al + 0.75 C)

C

CN 1 at 1.37 Å (0.67 O + 0.67 Al)

About the structure

• Chains of corner-sharing AlO₄(OH)₂ octahedra linked by terephthalate into one-dimensional rhombic channels — the archetypal "breathing" MOF.
• The channels open or narrow by about 40 % in volume depending on what is inside them: water, CO₂ or nothing; this is one refined form of the framework. Hydrogens are not in the refinement.
• Coordinates from the Crystallography Open Database, entry 4108535 (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.