Materials Data on ScTl3F6 by Materials Project

Abstract

ScTl3F6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. All Sc–F bond lengths are 2.04 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.92 Å) and four longer (3.29 Å) Tl–F bond lengths. In the second Tl1+ site, Tl1+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are two shorter (2.68 Å) and four longer (2.76 Å) Tl–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Sc3+ and three Tl1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Sc3+ and five Tl1+ atoms.