Materials Data on RbScF4 by Materials Project

Abstract

RbScF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.19 Å. Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are two shorter (1.99 Å) and four longer (2.07 Å) Sc–F bond lengths. 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 distorted single-bond geometry to three equivalent Rb1+ and one Sc3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Sc3+ atoms.