Jul 11

UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms)

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UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed 1

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Structure

Formula: Zr₃O₄
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 20.700 Å20.700 Å20.700 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 8869.74 Å³
Density: 0.51 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: Zr₃O₄
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 20.700 Å20.700 Å20.700 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 8869.74 Å³
Density: 0.51 g/cm³

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UiO-66 Zr6O4 cluster framework without BDC linkers. Space group Fm-3m (225), a=20.700 Å. 56 atoms: 24 Zr at 24e positions, 32 O at 32f positions forming Zr6O4 octahedral clusters at 4a sites. Built from crystallographic data in Li & Ahlquist, npj Comput. Mater. (2026).

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Size: 4.73 KB
Type: .cif file
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2

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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UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms)

Overview

Structure

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Structure

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