Materials Data on CuAgF3 by Materials Project

Abstract

AgCuF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.46–2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ag–F bond distances ranging from 2.47–3.04 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Cu–F bond distances ranging from 1.96–2.15 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Cu–F bond distances ranging from 1.95–2.15 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Cu–F bond distances ranging from 1.95–2.17 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Cu–F bond distances ranging from 1.95–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Ag1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Ag1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ag1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Ag1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Ag1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Ag1+ and two Cu2+ atoms.