Materials Data on KScF4 by Materials Project

Abstract

KScF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.88 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.72–2.92 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Sc–F bond distances ranging from 1.97–2.08 Å. In the second Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Sc–F bond distances ranging from 2.00–2.06 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sc3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the fifth F1- site, F1- is bonded to three K1+ and one Sc3+ atom to form distorted corner-sharing FK3Sc tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Sc3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sc3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sc3+ atom.