Materials Data on Cs2Cu3SnF12 by Materials Project
Cs2SnCu3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (3.17 Å) and three longer (3.45 Å) Cs–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are four shorter (1.93 Å) and two longer (2.41 Å) Cu–F bond lengths. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sn–F bond lengths are 2.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Cu2+, and one Sn4+ atom.