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Crystal Lab › Frameworks & porous solids

HKUST-1 (Cu-BTC) Cu₃(BTC)₂

Metal–organic framework · space group Fm-3m (No. 225) · Z = 16

Open in 3D →

Unit cell

Lattice constants
a = 26.271 Å, b = 26.271 Å, c = 26.271 Å; α = 90°, β = 90°, γ = 90°
Cell volume
18131.5 ų
Atoms in the cell
624 (Cu 48, O 192, C 288, H 96)
Formula units Z
16
Calculated density
0.89 g cm⁻³
Shortest contact
0.929 Å

Coordination

Cu
CN 4 at 1.93 Å (4 O)
O
CN 1 at 1.26 Å (1 C)
C
CN 2 at 2.02 Å (1 H + 0.67 O)
H
CN 1 at 0.93 Å (1 C)

About the structure

  • Copper paddlewheels — two Cu²⁺ bridged by four carboxylates, 2.6 Å apart — are linked by benzene-1,3,5-tricarboxylate into a cubic net with three kinds of cage.
  • Each Cu has an open axial site (the water is lost on heating), which is why HKUST-1 binds small molecules and is used for gas storage and catalysis demonstrations.
  • Zr-based UiO-66 (the other textbook MOF) is not in the open database in a usable form and is not shown.
  • Coordinates from the Crystallography Open Database, entry 4002052 (open data); hydrogen and water sites with partial occupancy below 0.5 are left out.

Atom positions (fractional, one cell)

Atomxyz
Cu0.28350.28350.0000
Cu0.71650.28350.0000
Cu0.71650.71650.0000
Cu0.28350.71650.0000
Cu0.28350.00000.2835
Cu0.28350.00000.7165
Cu0.00000.28350.7165
Cu0.00000.28350.2835
Cu0.71650.00000.2835
Cu0.00000.71650.7165
Cu0.71650.00000.7165
Cu0.00000.71650.2835
Cu0.28350.78350.5000
Cu0.71650.78350.5000
Cu0.71650.21650.5000
Cu0.28350.21650.5000
Cu0.28350.50000.7835
Cu0.28350.50000.2165
Cu0.00000.78350.2165
Cu0.00000.78350.7835
Cu0.71650.50000.7835
Cu0.00000.21650.2165
Cu0.71650.50000.2165
Cu0.00000.21650.7835
Cu0.78350.28350.5000
Cu0.21650.28350.5000
Cu0.21650.71650.5000
Cu0.78350.71650.5000
Cu0.78350.00000.7835
Cu0.78350.00000.2165
Cu0.50000.28350.2165
Cu0.50000.28350.7835
Cu0.21650.00000.7835
Cu0.50000.71650.2165
Cu0.21650.00000.2165
Cu0.50000.71650.7835
Cu0.78350.78350.0000
Cu0.21650.78350.0000
Cu0.21650.21650.0000
Cu0.78350.21650.0000
Cu0.78350.50000.2835
Cu0.78350.50000.7165
Cu0.50000.78350.7165
Cu0.50000.78350.2835
Cu0.21650.50000.2835
Cu0.50000.21650.7165
Cu0.21650.50000.7165
Cu0.50000.21650.2835
O0.24370.31660.0523
O0.68340.24370.0523
O0.75630.68340.0523
O0.31660.75630.0523
O0.24370.94770.3166
O0.24370.68340.9477
O0.24370.05230.6834
O0.05230.31660.7563
O0.75630.31660.9477
O0.94770.31660.2437
O0.05230.24370.3166
O0.31660.05230.2437
O0.68340.94770.2437
O0.05230.75630.6834
O0.68340.05230.7563
O0.94770.75630.3166
O0.94770.24370.6834
O0.31660.94770.7563
O0.31660.24370.9477
O0.68340.75630.9477
O0.75630.05230.3166
O0.75630.94770.6834
O0.05230.68340.2437
O0.94770.68340.7563
O0.24370.81660.5523
O0.68340.74370.5523
O0.75630.18340.5523
O0.31660.25630.5523
O0.24370.44770.8166
O0.24370.18340.4477
O0.24370.55230.1834
O0.05230.81660.2563
O0.75630.81660.4477
O0.94770.81660.7437
O0.05230.74370.8166
O0.31660.55230.7437
O0.68340.44770.7437
O0.05230.25630.1834
O0.68340.55230.2563
O0.94770.25630.8166
O0.94770.74370.1834
O0.31660.44770.2563
O0.31660.74370.4477
O0.68340.25630.4477
O0.75630.55230.8166
O0.75630.44770.1834
O0.05230.18340.7437
O0.94770.18340.2563
O0.74370.31660.5523
O0.18340.24370.5523
O0.25630.68340.5523
O0.81660.75630.5523
O0.74370.94770.8166
O0.74370.68340.4477
O0.74370.05230.1834
O0.55230.31660.2563
O0.25630.31660.4477
O0.44770.31660.7437
O0.55230.24370.8166
O0.81660.05230.7437
O0.18340.94770.7437
O0.55230.75630.1834
O0.18340.05230.2563
O0.44770.75630.8166
O0.44770.24370.1834
O0.81660.94770.2563
O0.81660.24370.4477
O0.18340.75630.4477
O0.25630.05230.8166
O0.25630.94770.1834
O0.55230.68340.7437
O0.44770.68340.2563
O0.74370.81660.0523
O0.18340.74370.0523
O0.25630.18340.0523
O0.81660.25630.0523
O0.74370.44770.3166
O0.74370.18340.9477
O0.74370.55230.6834
O0.55230.81660.7563
O0.25630.81660.9477
O0.44770.81660.2437
O0.55230.74370.3166
O0.81660.55230.2437
O0.18340.44770.2437
O0.55230.25630.6834
O0.18340.55230.7563
O0.44770.25630.3166
O0.44770.74370.6834
O0.81660.44770.7563
O0.81660.74370.9477
O0.18340.25630.9477
O0.25630.55230.3166
O0.25630.44770.6834
O0.55230.18340.2437
O0.44770.18340.7563
O0.75630.68340.9477
O0.31660.75630.9477
O0.24370.31660.9477
O0.68340.24370.9477
O0.75630.05230.6834
O0.75630.31660.0523
O0.75630.94770.3166
O0.94770.68340.2437
O0.24370.68340.0523
O0.05230.68340.7563
O0.94770.75630.6834
O0.68340.94770.7563
O0.31660.05230.7563
O0.94770.24370.3166
O0.31660.94770.2437
O0.05230.24370.6834
O0.05230.75630.3166
O0.68340.05230.2437
O0.68340.75630.0523
O0.31660.24370.0523
O0.24370.94770.6834
O0.24370.05230.3166
O0.94770.31660.7563
O0.05230.31660.2437
O0.75630.18340.4477
O0.31660.25630.4477
O0.24370.81660.4477
O0.68340.74370.4477
O0.75630.55230.1834
O0.75630.81660.5523
O0.75630.44770.8166
O0.94770.18340.7437
O0.24370.18340.5523
O0.05230.18340.2563
O0.94770.25630.1834
O0.68340.44770.2563
O0.31660.55230.2563
O0.94770.74370.8166
O0.31660.44770.7437
O0.05230.74370.1834
O0.05230.25630.8166
O0.68340.55230.7437
O0.68340.25630.5523
O0.31660.74370.5523
O0.24370.44770.1834
O0.24370.55230.8166
O0.94770.81660.2563
O0.05230.81660.7437
O0.25630.68340.4477
O0.81660.75630.4477
O0.74370.31660.4477
O0.18340.24370.4477
O0.25630.05230.1834
O0.25630.31660.5523
O0.25630.94770.8166
O0.44770.68340.7437
O0.74370.68340.5523
O0.55230.68340.2563
O0.44770.75630.1834
O0.18340.94770.2563
O0.81660.05230.2563
O0.44770.24370.8166
O0.81660.94770.7437
O0.55230.24370.1834
O0.55230.75630.8166
O0.18340.05230.7437
O0.18340.75630.5523
O0.81660.24370.5523
O0.74370.94770.1834
O0.74370.05230.8166
O0.44770.31660.2563
O0.55230.31660.7437
O0.25630.18340.9477
O0.81660.25630.9477
O0.74370.81660.9477
O0.18340.74370.9477
O0.25630.55230.6834
O0.25630.81660.0523
O0.25630.44770.3166
O0.44770.18340.2437
O0.74370.18340.0523
O0.55230.18340.7563
O0.44770.25630.6834
O0.18340.44770.7563
O0.81660.55230.7563
O0.44770.74370.3166
O0.81660.44770.2437
O0.55230.74370.6834
O0.55230.25630.3166
O0.18340.55230.2437
O0.18340.25630.0523
O0.81660.74370.0523
O0.74370.44770.6834
O0.74370.55230.3166
O0.44770.81660.7563
O0.55230.81660.2437
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H0.77120.12080.3792
H0.22880.87920.3792
H0.37920.12080.7712
H0.37920.87920.2288
H0.62080.72880.6208
H0.37920.72880.3792
H0.62080.77120.1208
H0.22880.62080.1208
H0.37920.22880.1208
H0.77120.37920.1208
H0.62080.37920.2712
H0.62080.22880.8792
H0.62080.62080.7288
H0.62080.77120.8792
H0.37920.77120.8792
H0.37920.77120.1208
H0.62080.62080.2712
H0.77120.62080.1208
H0.22880.37920.1208
H0.62080.37920.7288
H0.22880.62080.8792
H0.37920.37920.2712
H0.37920.62080.7288
H0.77120.37920.8792
H0.77120.62080.8792
H0.22880.37920.8792
H0.37920.62080.2712
H0.37920.37920.7288
H0.62080.22880.1208
H0.37920.22880.8792

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

Other frameworks & porous solids

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