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UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) · Zr3O4 Fm-3m crystal structure · Files on Ouro

Jul 11

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

Overview

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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 Å, 20.700 Å, 20.700 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

8869.74 Å³

Density

0.51 g/cm³

Attribution

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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Stats

Size: 4.73 KB
Type: .cif file
Downloads: 0

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Derived assets

UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed 1
.cif
Cell + Ionic relaxation with CHGNet; 0.05 eV/Å threshold; final energy = -516.7595 eV; energy change = -7.0747 eV; symmetry: Fm-3m → Fm-3m
UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -478.4429 eV; energy change = -17.9359 eV; symmetry: Fm-3m → Fm-3m

Included in datasets

CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

Linked from

MOF frameworks under Orb v3: symmetry holds on inorganic clusters, collapses on organic linkers
Cross-cycle comparison of MLIP symmetry behavior on MOF open frameworks vs dense intermetallics. MOFBuilder paper (Li & Ahlquist, npj Comput. Mater. 2026) structures tested through Orb v3 and CHGNet.

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