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Version of · via Relax a crystal structure

NVPF base — Na3V2(PO4)2F3

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NVPF base — Na3V2(PO4)2F3 - relaxed · Na3V2P2O8F3 P1 crystal structure · Files on Ouro

inJul 7

NVPF base — Na3V2(PO4)2F3 - relaxed

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Version of · via Relax a crystal structure

NVPF base — Na3V2(PO4)2F3

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Structure

Formula: Na₃V₂P₂O₈F₃
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 36
Lattice a, b, c: 8.410 Å7.265 Å12.849 Å
Angles α, β, γ: 90.14°96.77°89.41°
Volume: 779.56 Å³
Density: 1.78 g/cm³

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Structure

Formula: Na₃V₂P₂O₈F₃
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 36
Lattice a, b, c: 8.410 Å7.265 Å12.849 Å
Angles α, β, γ: 90.14°96.77°89.41°
Volume: 779.56 Å³
Density: 1.78 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -209.0925 eV; energy change = -638.9491 eV; symmetry: Cmmm → P1

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Type: .cif file
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NVPF base — Na3V2(PO4)2F3 - relaxed

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