Materials Data on CsCu2F5 by Materials Project
CsCu2F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.53 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five F1- atoms to form CuF5 square pyramids that share corners with two equivalent CuF6 octahedra and corners with two equivalent CuF5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.90–2.39 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.95–2.16 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.88 Å) and two longer (1.93 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.