Materials Data on KGaCuF6 by Materials Project

Abstract

KCuGaF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.07 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four GaF6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Cu–F bond distances ranging from 1.91–2.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Ga–F bond distances ranging from 1.88–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 37–67°. There are a spread of Ga–F bond distances ranging from 1.87–1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ga3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom.