Materials Data on KSc2F7 by Materials Project

Abstract

KSc2F7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are eight shorter (2.86 Å) and two longer (3.22 Å) K–F bond lengths. Sc3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing ScF7 pentagonal bipyramids. There are a spread of Sc–F bond distances ranging from 2.04–2.15 Å. There are three 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 2-coordinate geometry to two equivalent K1+ and two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one K1+ and two equivalent Sc3+ atoms.