Materials Data on KZnAs3F18 by Materials Project

Abstract

KZnAs3F18 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 2.69–3.31 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are two shorter (2.05 Å) and four longer (2.06 Å) Zn–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of As–F bond distances ranging from 1.74–1.84 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.