NASICON Na₃Zr₂Si₂PO₁₂

Unit cell

Lattice constants

a = 9.053 Å, b = 9.053 Å, c = 23.068 Å; α = 90°, β = 90°, γ = 120°

Cell volume

1637.4 ų

Atoms in the cell

126 (Zr 12, Si 18, O 72, Na 24)

Formula units Z

6

Calculated density

1.73 g cm⁻³

Shortest contact

1.565 Å

Coordination

Zr

CN 6 at 2.08 Å (6 O)

Si

CN 4 at 1.57 Å (4 O)

O

CN 1 at 1.57 Å (1 Si)

Na

CN 6 at 2.71 Å (6 O)

About the structure

• ZrO₆ octahedra and (Si,P)O₄ tetrahedra share corners to make a rigid 3D framework with interconnected channels.
• Na⁺ ions sit in two kinds of site inside the channels and hop between them: a NA Super Ionic CONductor, the model for solid electrolytes.
• The rhombohedral (R-3c) high-temperature form is shown; Si and P share the tetrahedral site.
• Coordinates from the Crystallography Open Database, entry 1529809 (open data); hydrogen and water sites with partial occupancy below 0.5 are left out. Some sites are partially occupied in the real crystal.

Atom positions (fractional, one cell)

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