LiV2F6 crystallizes in space group P42/mnm with lattice constants a = 4.697 (3) A, c = 9.289 (3) A, and Z = 2. The structure refinement for a trirutile lattice [V at 4e, z / c = 0.33263 (8); F1 at 4f, x / a = 0.3094 (11); F2 at Sj, x / a = 0.2971 (9), z / c = 0.3277 (3)] gave R = 5.0% for 371 reflections and showed two edge-sharing distorted VF, octahedra and a single V site. The compound is truly mixed-valent. The distortions of the VF6 octahedra and the inferred reordering of VI1 and VI1' energy levels help to explain the temperature-dependent magnetic susceptibility of LiV2F6 (which has been remeasured). Madelung energies are also reported.

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Das durch 28 Tage langes Erhitzen‐eines LiF‐VF2‐VF3‐Gemenges in einem verschlossenen Mo‐Behälter auf ‐80ger dargestellte LiV2F6 kristallisiert in der Raumgruppe P42/mnm mit Z=2.