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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
CsAgTlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to five F1- atoms to form distorted CsF5 square pyramids that share corners with four equivalent AgF6 octahedra and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are four shorter (3.35 Å) and one longer (3.51 Å) Cs–F bond lengths. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent TlF6 octahedra, and corners with four equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 35–49°. There are two shorter (2.06 Å) and four longer (2.32 Å) Ag–F bond lengths. Tl3+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with two equivalent TlF6 octahedra, corners with four equivalent AgF6 octahedra, and corners with six equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are four shorter (2.18 Å) and two longer (2.26 Å) Tl–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Ag2+, and one Tl3+ atom.