Jul 11

MOF-5 full structure (Fm-3m, 232 atoms)

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MOF-5 full structure (Fm-3m, 232 atoms) - relaxed

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Structure

Formula: Zn₄H₆C₁₂O₇
Space group: Pm (6)
Crystal system: Monoclinic
Atoms per cell: 232
Lattice a, b, c: 25.832 Å25.832 Å25.832 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 17237.49 Å³
Density: 0.40 g/cm³

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MOF frameworks under Orb v3: symmetry holds on inorganic clusters, collapses on organic linkers

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Structure

Formula: Zn₄H₆C₁₂O₇
Space group: Pm (6)
Crystal system: Monoclinic
Atoms per cell: 232
Lattice a, b, c: 25.832 Å25.832 Å25.832 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 17237.49 Å³
Density: 0.40 g/cm³

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Full MOF-5 (IRMOF-1) structure with BDC linkers. Space group Fm-3m (225), a=25.832 Å. 232 atoms: 32 Zn, 96 C, 48 H, 56 O. Zn4O clusters at 8c positions connected by benzene-1,4-dicarboxylate linkers along [100], [010], [001]. Built from crystallographic data in Li & Ahlquist, npj Comput. Mater. (2026).

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Size: 17.09 KB
Type: .cif file
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Included in datasets

CIF calculated properties

Linked from

MOF frameworks under Orb v3: symmetry holds on inorganic clusters, collapses on organic linkers

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MOF-5 full structure (Fm-3m, 232 atoms)

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Structure

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Structure

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