Materials Data on KCuSb3F18 by Materials Project

Abstract

KCuSb3F18 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.30 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Cu–F bond distances ranging from 1.96–2.16 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Sb–F bond distances ranging from 1.89–2.01 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cu2+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Cu2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Cu2+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.