Materials Data on KMnAs3F18 by Materials Project

Abstract

KMnAs3F18 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.92 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–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 MnF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of As–F bond distances ranging from 1.75–1.82 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of As–F bond distances ranging from 1.74–1.83 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 Mn2+ 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 Mn2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to 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 Mn2+ 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.