Materials Data on CuPdF6 by Materials Project

Abstract

PdCuF6 is Upper Bainite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pd–F bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Cu2+ atom.