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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Ba3RuF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.73 Å. In the second Ba site, Ba is bonded to six F atoms to form a mixture of distorted corner and edge-sharing BaF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ba–F bond distances ranging from 2.67–2.70 Å. In the third Ba site, Ba is bonded to six F atoms to form a mixture of distorted corner and edge-sharing BaF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.68 Å) and two longer (2.70 Å) Ba–F bond lengths. Ru is bonded in a 2-coordinate geometry to six F atoms. There are a spread of Ru–F bond distances ranging from 2.33–2.67 Å. There are two inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Ba and one Ru atom. In the second F site, F is bonded to three Ba and one Ru atom to form corner-sharing FBa3Ru trigonal pyramids.