Materials Data on CsScCuF6 by Materials Project
CsScCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent ScF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Cs–F bond distances ranging from 3.21–3.54 Å. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are four shorter (2.02 Å) and two longer (2.05 Å) Sc–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent ScF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are two shorter (1.95 Å) and four longer (2.11 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Sc3+, and one Cu2+ atom.